benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate

C23H27N3O6 — CID 167005611

IUPACbenzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate
SMILESO=C(COCc1ccccc1)NNC(=O)[C@@H]1CC[C@@H](NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C23H27N3O6/c27-21(16-30-13-17-7-3-1-4-8-17)25-26-22(28)20-12-11-19(15-31-20)24-23(29)32-14-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,29)(H,25,27)(H,26,28)/t19-,20+/m1/s1
InChIKeyHKDLHIGQIBHSBT-UXHICEINSA-N
MW441.48 g/mol
LogP1.82
Rot. Bonds8

About benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate

benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate (PubChem CID 167005611) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate
PubChem CID167005611
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Namebenzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate
SMILESO=C(COCc1ccccc1)NNC(=O)[C@@H]1CC[C@@H](NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C23H27N3O6/c27-21(16-30-13-17-7-3-1-4-8-17)25-26-22(28)20-12-11-19(15-31-20)24-23(29)32-14-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,29)(H,25,27)(H,26,28)/t19-,20+/m1/s1
InChIKeyHKDLHIGQIBHSBT-UXHICEINSA-N
XLogP1.82
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3R,6S)-6-[ethyl(methyl)carbamoyl]oxan-3-yl]carbamate
CID 70913909
(2S,4S)-4-(phenylmethoxycarbonylamino)oxolane-2-carboxylic acid
CID 166000781
benzyl N-[(3R,6S)-6-[2-methoxyethyl(methyl)carbamoyl]oxan-3-yl]carbamate
CID 70913910
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate (CID 167005611) is benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate is O=C(COCc1ccccc1)NNC(=O)[C@@H]1CC[C@@H](NC(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate?
The InChIKey is HKDLHIGQIBHSBT-UXHICEINSA-N. The full InChI is InChI=1S/C23H27N3O6/c27-21(16-30-13-17-7-3-1-4-8-17)25-26-22(28)20-12-11-19(15-31-20)24-23(29)32-14-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,29)(H,25,27)(H,26,28)/t19-,20+/m1/s1.
What are the key properties of benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate?
benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate has a molecular weight of 441.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,6S)-6-[[(2-phenylmethoxyacetyl)amino]carbamoyl]oxan-3-yl]carbamate is sourced from PubChem (CID 167005611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).