(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO4 — CID 98292277

IUPAC(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCC[C@@H](C)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H23NO4/c1-3-4-5-6-9(2)16-14(17)12-10-7-8-11(20-10)13(12)15(18)19/h7-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,11+,12+,13+/m1/s1
InChIKeyQQPSTRPSJRTBSS-MOLYVOAJSA-N
MW281.35 g/mol
LogP1.73
Rot. Bonds7

About (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98292277) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98292277
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCC[C@@H](C)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H23NO4/c1-3-4-5-6-9(2)16-14(17)12-10-7-8-11(20-10)13(12)15(18)19/h7-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,11+,12+,13+/m1/s1
InChIKeyQQPSTRPSJRTBSS-MOLYVOAJSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
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,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98301253
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426902
N-heptan-2-yl-4-methylcyclohexane-1-carboxamide
CID 143290950
3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784683
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98292277) is (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCC[C@@H](C)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QQPSTRPSJRTBSS-MOLYVOAJSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-4-5-6-9(2)16-14(17)12-10-7-8-11(20-10)13(12)15(18)19/h7-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98292277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).