(2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid

C14H21NO3 — CID 164631311

IUPAC(2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)C1CCC=CCC1
InChIInChI=1S/C14H21NO3/c16-13(11-7-3-1-2-4-8-11)15-10-6-5-9-12(15)14(17)18/h1-2,11-12H,3-10H2,(H,17,18)/t12-/m0/s1
InChIKeyBZMUVLQJYAIPIX-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds2

About (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid (PubChem CID 164631311) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid
PubChem CID164631311
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)C1CCC=CCC1
InChIInChI=1S/C14H21NO3/c16-13(11-7-3-1-2-4-8-11)15-10-6-5-9-12(15)14(17)18/h1-2,11-12H,3-10H2,(H,17,18)/t12-/m0/s1
InChIKeyBZMUVLQJYAIPIX-LBPRGKRZSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid (CID 164631311) is (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)C1CCC=CCC1.
What is the InChIKey of (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is BZMUVLQJYAIPIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(11-7-3-1-2-4-8-11)15-10-6-5-9-12(15)14(17)18/h1-2,11-12H,3-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohept-4-ene-1-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 164631311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).