benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate

C28H40BN3O5 — CID 58766969

IUPACbenzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
SMILESCC1(C)C2C[C@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)[C@@H]3CNCC[C@H]3NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIInChI=1S/C28H40BN3O5/c1-27(2)19-14-22(27)28(3)23(15-19)36-29(37-28)24-10-7-13-32(24)25(33)20-16-30-12-11-21(20)31-26(34)35-17-18-8-5-4-6-9-18/h4-6,8-9,19-24,30H,7,10-17H2,1-3H3,(H,31,34)/t19?,20-,21-,22-,23-,24+,28+/m1/s1
InChIKeyXTLPYVQBASUDFR-KMJAEDDUSA-N
MW509.46 g/mol
LogP3.15
Rot. Bonds5

About benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate

benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate (PubChem CID 58766969) has the molecular formula C28H40BN3O5 and a molecular weight of 509.46 g/mol. Its IUPAC name is benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
PubChem CID58766969
Molecular FormulaC28H40BN3O5
Molecular Weight509.46 g/mol
Exact Mass509.31
IUPAC Namebenzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
SMILESCC1(C)C2C[C@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)[C@@H]3CNCC[C@H]3NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIInChI=1S/C28H40BN3O5/c1-27(2)19-14-22(27)28(3)23(15-19)36-29(37-28)24-10-7-13-32(24)25(33)20-16-30-12-11-21(20)31-26(34)35-17-18-8-5-4-6-9-18/h4-6,8-9,19-24,30H,7,10-17H2,1-3H3,(H,31,34)/t19?,20-,21-,22-,23-,24+,28+/m1/s1
InChIKeyXTLPYVQBASUDFR-KMJAEDDUSA-N
XLogP3.15
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(3R,4R)-3-[(2R)-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 140511757
benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
CID 70293155
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59273553
2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 165382102
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 10031739
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
CID 70078151

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate (CID 58766969) is benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate is CC1(C)C2C[C@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)[C@@H]3CNCC[C@H]3NC(=O)OCc3ccccc3)O[C@@H]1C2.
What is the InChIKey of benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is XTLPYVQBASUDFR-KMJAEDDUSA-N. The full InChI is InChI=1S/C28H40BN3O5/c1-27(2)19-14-22(27)28(3)23(15-19)36-29(37-28)24-10-7-13-32(24)25(33)20-16-30-12-11-21(20)31-26(34)35-17-18-8-5-4-6-9-18/h4-6,8-9,19-24,30H,7,10-17H2,1-3H3,(H,31,34)/t19?,20-,21-,22-,23-,24+,28+/m1/s1.
What are the key properties of benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate?
benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 509.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58766969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).