(1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H21NO6 — CID 52949164

IUPAC(1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H21NO6/c16-10(17)4-2-1-3-7-15-13(18)11-8-5-6-9(21-8)12(11)14(19)20/h8-9,11-12H,1-7H2,(H,15,18)(H,16,17)(H,19,20)/t8-,9+,11?,12?/m1/s1
InChIKeyQYVZMJKPFIUGTA-UWWSSPGOSA-N
MW299.32 g/mol
LogP0.63
Rot. Bonds8

About (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52949164) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52949164
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H21NO6/c16-10(17)4-2-1-3-7-15-13(18)11-8-5-6-9(21-8)12(11)14(19)20/h8-9,11-12H,1-7H2,(H,15,18)(H,16,17)(H,19,20)/t8-,9+,11?,12?/m1/s1
InChIKeyQYVZMJKPFIUGTA-UWWSSPGOSA-N
XLogP0.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52949164) is (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)CCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QYVZMJKPFIUGTA-UWWSSPGOSA-N. The full InChI is InChI=1S/C14H21NO6/c16-10(17)4-2-1-3-7-15-13(18)11-8-5-6-9(21-8)12(11)14(19)20/h8-9,11-12H,1-7H2,(H,15,18)(H,16,17)(H,19,20)/t8-,9+,11?,12?/m1/s1.
What are the key properties of (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(5-carboxypentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52949164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).