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

C14H19NO4 — CID 114091752

IUPAC(2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)N(CCO)C1CC1
InChIInChI=1S/C14H19NO4/c16-6-5-15(10-3-4-10)13(17)11-8-1-2-9(7-8)12(11)14(18)19/h1-2,8-12,16H,3-7H2,(H,18,19)/t8?,9?,11-,12+/m0/s1
InChIKeyLGPFZXYNCNVDOK-CHCPCTANSA-N
MW265.31 g/mol
LogP0.49
Rot. Bonds5

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

(2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114091752) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114091752
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)N(CCO)C1CC1
InChIInChI=1S/C14H19NO4/c16-6-5-15(10-3-4-10)13(17)11-8-1-2-9(7-8)12(11)14(18)19/h1-2,8-12,16H,3-7H2,(H,18,19)/t8?,9?,11-,12+/m0/s1
InChIKeyLGPFZXYNCNVDOK-CHCPCTANSA-N
XLogP0.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114091752) is (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)N(CCO)C1CC1.
What is the InChIKey of (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LGPFZXYNCNVDOK-CHCPCTANSA-N. The full InChI is InChI=1S/C14H19NO4/c16-6-5-15(10-3-4-10)13(17)11-8-1-2-9(7-8)12(11)14(18)19/h1-2,8-12,16H,3-7H2,(H,18,19)/t8?,9?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114091752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).