(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H22NO3- — CID 2053692

IUPAC(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-8-16-14(17)12-10-6-7-11(9-10)13(12)15(18)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13-/m0/s1
InChIKeyKZRJOPNRIDRNJU-RNJOBUHISA-M
MW264.34 g/mol
LogP0.87
Rot. Bonds7

About (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 2053692) has the molecular formula C15H22NO3- and a molecular weight of 264.34 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID2053692
Molecular FormulaC15H22NO3-
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-8-16-14(17)12-10-6-7-11(9-10)13(12)15(18)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13-/m0/s1
InChIKeyKZRJOPNRIDRNJU-RNJOBUHISA-M
XLogP0.87
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2R,3R,4S)-2-N,3-N-dipropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 131880221
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
(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,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
CID 92527499
(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11864160
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11896387
(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936509
(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555130
(1S,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 2053692) is (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KZRJOPNRIDRNJU-RNJOBUHISA-M. The full InChI is InChI=1S/C15H23NO3/c1-2-3-4-5-8-16-14(17)12-10-6-7-11(9-10)13(12)15(18)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 264.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 2053692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).