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

C12H17NO6 — CID 52944084

IUPAC(1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H17NO6/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(19-6)10(9)12(17)18/h6-7,9-10H,1-5H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7+,9?,10?/m1/s1
InChIKeyASWFTDIDUGZCJU-RHRMWPKMSA-N
MW271.27 g/mol
LogP-0.15
Rot. Bonds6

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

(1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52944084) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52944084
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H17NO6/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(19-6)10(9)12(17)18/h6-7,9-10H,1-5H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7+,9?,10?/m1/s1
InChIKeyASWFTDIDUGZCJU-RHRMWPKMSA-N
XLogP-0.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.15
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-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52944084) is (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)CCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ASWFTDIDUGZCJU-RHRMWPKMSA-N. The full InChI is InChI=1S/C12H17NO6/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(19-6)10(9)12(17)18/h6-7,9-10H,1-5H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7+,9?,10?/m1/s1.
What are the key properties of (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(3-carboxypropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52944084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).