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

C29H38BN3O5 — CID 142596242

IUPAC1-[(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
SMILESC=CC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H38BN3O5/c1-5-26(34)33-12-8-9-20(33)16-31-27(35)32-25(13-18-17-36-22-11-7-6-10-21(18)22)30-37-24-15-19-14-23(28(19,2)3)29(24,4)38-30/h5-7,10-11,17,19-20,23-25H,1,8-9,12-16H2,2-4H3,(H2,31,32,35)/t19-,20+,23-,24+,25-,29-/m0/s1
InChIKeyWIFRGTQVWMVWLN-WBCILHGASA-N
MW519.45 g/mol
LogP4.09
Rot. Bonds7

About 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

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 (PubChem CID 142596242) has the molecular formula C29H38BN3O5 and a molecular weight of 519.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID142596242
Molecular FormulaC29H38BN3O5
Molecular Weight519.45 g/mol
Exact Mass519.29
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H38BN3O5/c1-5-26(34)33-12-8-9-20(33)16-31-27(35)32-25(13-18-17-36-22-11-7-6-10-21(18)22)30-37-24-15-19-14-23(28(19,2)3)29(24,4)38-30/h5-7,10-11,17,19-20,23-25H,1,8-9,12-16H2,2-4H3,(H2,31,32,35)/t19-,20+,23-,24+,25-,29-/m0/s1
InChIKeyWIFRGTQVWMVWLN-WBCILHGASA-N
XLogP4.09
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596399
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
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
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
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 (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
1-[[(2S)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methyl]-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 163952400
1-[(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]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560
N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide
CID 174046943
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC[C@@H]1CNC(=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 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?
The InChIKey is WIFRGTQVWMVWLN-WBCILHGASA-N. The full InChI is InChI=1S/C29H38BN3O5/c1-5-26(34)33-12-8-9-20(33)16-31-27(35)32-25(13-18-17-36-22-11-7-6-10-21(18)22)30-37-24-15-19-14-23(28(19,2)3)29(24,4)38-30/h5-7,10-11,17,19-20,23-25H,1,8-9,12-16H2,2-4H3,(H2,31,32,35)/t19-,20+,23-,24+,25-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142596242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).