3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

C16H19NO5 — CID 167724163

IUPAC3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC2CCC(C1)O2)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c18-14(19)16(8-12-6-7-13(9-16)22-12)17-15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20)(H,18,19)
InChIKeyZPIOIAWVSDDLPP-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.08
Rot. Bonds4

About 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 167724163) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID167724163
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC2CCC(C1)O2)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c18-14(19)16(8-12-6-7-13(9-16)22-12)17-15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20)(H,18,19)
InChIKeyZPIOIAWVSDDLPP-UHFFFAOYSA-N
XLogP2.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
benzyl N-[2-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
CID 171936856
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
CID 171936817
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (CID 167724163) is 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is O=C(NC1(C(=O)O)CC2CCC(C1)O2)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is ZPIOIAWVSDDLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-14(19)16(8-12-6-7-13(9-16)22-12)17-15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20)(H,18,19).
What are the key properties of 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 167724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).