(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO3 — CID 114099270

IUPAC(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1(CNC(=O)[C@H]2C3C=CC(C3)[C@H]2C(=O)O)CC1
InChIInChI=1S/C15H21NO3/c1-2-15(5-6-15)8-16-13(17)11-9-3-4-10(7-9)12(11)14(18)19/h3-4,9-12H,2,5-8H2,1H3,(H,16,17)(H,18,19)/t9?,10?,11-,12+/m0/s1
InChIKeyJRLHVXJUZUHHSP-MMVSWEMESA-N
MW263.34 g/mol
LogP1.82
Rot. Bonds5

About (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114099270) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114099270
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1(CNC(=O)[C@H]2C3C=CC(C3)[C@H]2C(=O)O)CC1
InChIInChI=1S/C15H21NO3/c1-2-15(5-6-15)8-16-13(17)11-9-3-4-10(7-9)12(11)14(18)19/h3-4,9-12H,2,5-8H2,1H3,(H,16,17)(H,18,19)/t9?,10?,11-,12+/m0/s1
InChIKeyJRLHVXJUZUHHSP-MMVSWEMESA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550
3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81134958
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
cis-(1R,2S)-2-[(1-ethylcyclopropyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114099275
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529038

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114099270) is (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC1(CNC(=O)[C@H]2C3C=CC(C3)[C@H]2C(=O)O)CC1.
What is the InChIKey of (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JRLHVXJUZUHHSP-MMVSWEMESA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-15(5-6-15)8-16-13(17)11-9-3-4-10(7-9)12(11)14(18)19/h3-4,9-12H,2,5-8H2,1H3,(H,16,17)(H,18,19)/t9?,10?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114099270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).