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

C13H19NO4 — CID 114093134

IUPAC(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(C)CNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C13H19NO4/c1-7(18-2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t7?,8?,9?,10-,11+/m0/s1
InChIKeyOLRLDBBQECGKIB-NTBGYTOLSA-N
MW253.30 g/mol
LogP0.66
Rot. Bonds5

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

(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114093134) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114093134
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(C)CNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C13H19NO4/c1-7(18-2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t7?,8?,9?,10-,11+/m0/s1
InChIKeyOLRLDBBQECGKIB-NTBGYTOLSA-N
XLogP0.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.66
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

(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114
3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 66090597
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036716
(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
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114099270
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114093134) is (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(C)CNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OLRLDBBQECGKIB-NTBGYTOLSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7(18-2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t7?,8?,9?,10-,11+/m0/s1.
What are the key properties of (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114093134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).