benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate

C19H17NO4 — CID 58978058

IUPACbenzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
SMILESO=C(Nc1ccc([C@@H]2[C@H]3COC(=O)[C@H]32)cc1)OCc1ccccc1
InChIInChI=1S/C19H17NO4/c21-18-17-15(11-23-18)16(17)13-6-8-14(9-7-13)20-19(22)24-10-12-4-2-1-3-5-12/h1-9,15-17H,10-11H2,(H,20,22)/t15-,16-,17-/m1/s1
InChIKeyNVBMDJGKPSMIJQ-BRWVUGGUSA-N
MW323.35 g/mol
LogP3.32
Rot. Bonds4

About benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate

benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate (PubChem CID 58978058) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
PubChem CID58978058
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namebenzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
SMILESO=C(Nc1ccc([C@@H]2[C@H]3COC(=O)[C@H]32)cc1)OCc1ccccc1
InChIInChI=1S/C19H17NO4/c21-18-17-15(11-23-18)16(17)13-6-8-14(9-7-13)20-19(22)24-10-12-4-2-1-3-5-12/h1-9,15-17H,10-11H2,(H,20,22)/t15-,16-,17-/m1/s1
InChIKeyNVBMDJGKPSMIJQ-BRWVUGGUSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate with MolForge

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Related Compounds

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CID 59464034
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benzyl N-(4-acetylphenyl)carbamate
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[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
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benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-(4-prop-2-enoxyphenyl)carbamate
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benzyl 2-oxooxetane-3-carboxylate
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molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
benzyl N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]carbamate
CID 110666721
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate (CID 58978058) is benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate is O=C(Nc1ccc([C@@H]2[C@H]3COC(=O)[C@H]32)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate?
The InChIKey is NVBMDJGKPSMIJQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H17NO4/c21-18-17-15(11-23-18)16(17)13-6-8-14(9-7-13)20-19(22)24-10-12-4-2-1-3-5-12/h1-9,15-17H,10-11H2,(H,20,22)/t15-,16-,17-/m1/s1.
What are the key properties of benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate?
benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate is sourced from PubChem (CID 58978058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).