benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate

C29H29N3O8 — CID 162966313

IUPACbenzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1OC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H29N3O8/c33-26-25(32-29(36)39-19-22-14-8-3-9-15-22)24(31-28(35)38-18-21-12-6-2-7-13-21)23(40-26)16-30-27(34)37-17-20-10-4-1-5-11-20/h1-15,23-25H,16-19H2,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25+/m1/s1
InChIKeyBGDUILZGDVWCSC-SDHSZQHLSA-N
MW547.56 g/mol
LogP3.43
Rot. Bonds10

About benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate

benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate (PubChem CID 162966313) has the molecular formula C29H29N3O8 and a molecular weight of 547.56 g/mol. Its IUPAC name is benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate
PubChem CID162966313
Molecular FormulaC29H29N3O8
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Namebenzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1OC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H29N3O8/c33-26-25(32-29(36)39-19-22-14-8-3-9-15-22)24(31-28(35)38-18-21-12-6-2-7-13-21)23(40-26)16-30-27(34)37-17-20-10-4-1-5-11-20/h1-15,23-25H,16-19H2,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25+/m1/s1
InChIKeyBGDUILZGDVWCSC-SDHSZQHLSA-N
XLogP3.43
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
CID 134152906
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[(3S,4S,5R)-4-hydroxy-5-[[(2S)-oxan-2-yl]oxymethyl]-2-oxooxolan-3-yl]carbamate
CID 102355002
benzyl N-[(2,5-dioxo-1,3-oxazolidin-4-yl)methyl]carbamate
CID 19091323
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-(5-hydroxyoxan-3-yl)carbamate;benzyl N-(5-oxooxan-3-yl)carbamate
CID 167639361
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate (CID 162966313) is benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate is O=C(NC[C@H]1OC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate?
The InChIKey is BGDUILZGDVWCSC-SDHSZQHLSA-N. The full InChI is InChI=1S/C29H29N3O8/c33-26-25(32-29(36)39-19-22-14-8-3-9-15-22)24(31-28(35)38-18-21-12-6-2-7-13-21)23(40-26)16-30-27(34)37-17-20-10-4-1-5-11-20/h1-15,23-25H,16-19H2,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25+/m1/s1.
What are the key properties of benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate?
benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate has a molecular weight of 547.56 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 162966313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).