1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H17NO5 — CID 69305582

IUPAC1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC12CCC(CC1C(=O)O)O2)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c17-13(18)12-8-11-6-7-15(12,21-11)16-14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,19)(H,17,18)
InChIKeyUYGXNHVCPDQEKG-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.89
Rot. Bonds4

About 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69305582) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69305582
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC12CCC(CC1C(=O)O)O2)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c17-13(18)12-8-11-6-7-15(12,21-11)16-14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,19)(H,17,18)
InChIKeyUYGXNHVCPDQEKG-UHFFFAOYSA-N
XLogP1.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid
CID 155327439
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
benzyl N-(3-oxo-2-azabicyclo[2.2.1]heptan-4-yl)carbamate
CID 171107393
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
benzyl N-[2-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
CID 171936856
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101481496

Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69305582) is 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC12CCC(CC1C(=O)O)O2)OCc1ccccc1.
What is the InChIKey of 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UYGXNHVCPDQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-13(18)12-8-11-6-7-15(12,21-11)16-14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,19)(H,17,18).
What are the key properties of 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69305582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).