3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H17NO4 — CID 2733679

IUPAC3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NC1C2C=CC(C2)C1C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H17NO4/c18-15(19)13-11-6-7-12(8-11)14(13)17-16(20)21-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,20)(H,18,19)
InChIKeyDGRPAZJZBQTEPY-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.19
Rot. Bonds4

About 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2733679) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2733679
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NC1C2C=CC(C2)C1C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H17NO4/c18-15(19)13-11-6-7-12(8-11)14(13)17-16(20)21-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,20)(H,18,19)
InChIKeyDGRPAZJZBQTEPY-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 124709082
(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124935093
(1S,2S,3R,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,2R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 127239798
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2733679) is 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NC1C2C=CC(C2)C1C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DGRPAZJZBQTEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-15(19)13-11-6-7-12(8-11)14(13)17-16(20)21-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,20)(H,18,19).
What are the key properties of 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2733679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).