benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

C22H22N2O7 — CID 102513618

IUPACbenzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(=O)[C@@]1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCOC1=O
InChIInChI=1S/C22H22N2O7/c1-16(25)22(12-13-29-19(22)26)24(21(28)31-15-18-10-6-3-7-11-18)23-20(27)30-14-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,23,27)/t22-/m0/s1
InChIKeyCGVLQLOCIJUXCT-QFIPXVFZSA-N
MW426.43 g/mol
LogP2.74
Rot. Bonds6

About benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 102513618) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID102513618
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Namebenzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(=O)[C@@]1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCOC1=O
InChIInChI=1S/C22H22N2O7/c1-16(25)22(12-13-29-19(22)26)24(21(28)31-15-18-10-6-3-7-11-18)23-20(27)30-14-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,23,27)/t22-/m0/s1
InChIKeyCGVLQLOCIJUXCT-QFIPXVFZSA-N
XLogP2.74
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
CID 102406356
benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 162398665
benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 132566384
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
CID 159304182
benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate
CID 69324450
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(N-phenylanilino)carbamate
CID 71360694
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 102513618) is benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(=O)[C@@]1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCOC1=O.
What is the InChIKey of benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is CGVLQLOCIJUXCT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-16(25)22(12-13-29-19(22)26)24(21(28)31-15-18-10-6-3-7-11-18)23-20(27)30-14-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,23,27)/t22-/m0/s1.
What are the key properties of benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 426.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 102513618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).