tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate

C31H43BN2O7 — CID 158635522

IUPACtert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H43BN2O7/c1-29(2,3)39-28(36)34-13-9-10-21(34)18-38-27(35)33-26(14-19-17-37-23-12-8-7-11-22(19)23)32-40-25-16-20-15-24(30(20,4)5)31(25,6)41-32/h7-8,11-12,17,20-21,24-26H,9-10,13-16,18H2,1-6H3,(H,33,35)/t20-,21?,24-,25+,26-,31-/m0/s1
InChIKeyHZSLHKSZQIUKHK-CNBYDNSYSA-N
MW566.50 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 158635522) has the molecular formula C31H43BN2O7 and a molecular weight of 566.50 g/mol. Its IUPAC name is tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID158635522
Molecular FormulaC31H43BN2O7
Molecular Weight566.50 g/mol
Exact Mass566.32
IUPAC Nametert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H43BN2O7/c1-29(2,3)39-28(36)34-13-9-10-21(34)18-38-27(35)33-26(14-19-17-37-23-12-8-7-11-22(19)23)32-40-25-16-20-15-24(30(20,4)5)31(25,6)41-32/h7-8,11-12,17,20-21,24-26H,9-10,13-16,18H2,1-6H3,(H,33,35)/t20-,21?,24-,25+,26-,31-/m0/s1
InChIKeyHZSLHKSZQIUKHK-CNBYDNSYSA-N
XLogP5.74
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride
CID 161003848
cyclohexyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 158622928
(7-prop-2-enoyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 155607062
1-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-(cyclopentylmethyl)-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
CID 163669860
2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142595831
[(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 153277884
2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 145054165
tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 174000644
tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
CID 162249375
tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate
CID 142596103
2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate (CID 158635522) is tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is HZSLHKSZQIUKHK-CNBYDNSYSA-N. The full InChI is InChI=1S/C31H43BN2O7/c1-29(2,3)39-28(36)34-13-9-10-21(34)18-38-27(35)33-26(14-19-17-37-23-12-8-7-11-22(19)23)32-40-25-16-20-15-24(30(20,4)5)31(25,6)41-32/h7-8,11-12,17,20-21,24-26H,9-10,13-16,18H2,1-6H3,(H,33,35)/t20-,21?,24-,25+,26-,31-/m0/s1.
What are the key properties of tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 566.50 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158635522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).