benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate

C19H21NO5 — CID 57026651

IUPACbenzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate
SMILESO=C(N[C@H](CCc1ccccc1)[C@@H]1OC1(O)O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c21-18(24-13-15-9-5-2-6-10-15)20-16(17-19(22,23)25-17)12-11-14-7-3-1-4-8-14/h1-10,16-17,22-23H,11-13H2,(H,20,21)/t16-,17+/m1/s1
InChIKeyCIVHDHNOPXRTDS-SJORKVTESA-N
MW343.38 g/mol
LogP1.95
Rot. Bonds7

About benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate

benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate (PubChem CID 57026651) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate
PubChem CID57026651
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate
SMILESO=C(N[C@H](CCc1ccccc1)[C@@H]1OC1(O)O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c21-18(24-13-15-9-5-2-6-10-15)20-16(17-19(22,23)25-17)12-11-14-7-3-1-4-8-14/h1-10,16-17,22-23H,11-13H2,(H,20,21)/t16-,17+/m1/s1
InChIKeyCIVHDHNOPXRTDS-SJORKVTESA-N
XLogP1.95
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(1-hydroxycyclohexyl)-3-phenylpropyl]carbamate
CID 14974102
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
CID 102391896
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate (CID 57026651) is benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate is O=C(N[C@H](CCc1ccccc1)[C@@H]1OC1(O)O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate?
The InChIKey is CIVHDHNOPXRTDS-SJORKVTESA-N. The full InChI is InChI=1S/C19H21NO5/c21-18(24-13-15-9-5-2-6-10-15)20-16(17-19(22,23)25-17)12-11-14-7-3-1-4-8-14/h1-10,16-17,22-23H,11-13H2,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate?
benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate is sourced from PubChem (CID 57026651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).