benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

C21H21NO5 — CID 23661498

IUPACbenzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(N[C@H]1[C@H]2O[C@H]2C[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c23-20(25-12-14-7-3-1-4-8-14)16-11-17-19(27-17)18(16)22-21(24)26-13-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,22,24)/t16-,17+,18-,19+/m1/s1
InChIKeyKQAXLKWCZGUGEK-HCXYKTFWSA-N
MW367.40 g/mol
LogP2.81
Rot. Bonds6

About benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 23661498) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID23661498
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namebenzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(N[C@H]1[C@H]2O[C@H]2C[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c23-20(25-12-14-7-3-1-4-8-14)16-11-17-19(27-17)18(16)22-21(24)26-13-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,22,24)/t16-,17+,18-,19+/m1/s1
InChIKeyKQAXLKWCZGUGEK-HCXYKTFWSA-N
XLogP2.81
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 23661498) is benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is O=C(N[C@H]1[C@H]2O[C@H]2C[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is KQAXLKWCZGUGEK-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H21NO5/c23-20(25-12-14-7-3-1-4-8-14)16-11-17-19(27-17)18(16)22-21(24)26-13-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,22,24)/t16-,17+,18-,19+/m1/s1.
What are the key properties of benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 23661498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).