(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid

C13H19NO3 — CID 129381226

IUPAC(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\C(=O)N1CCC[C@@H](C(=O)O)C1)C1CC1
InChIInChI=1S/C13H19NO3/c1-9(10-4-5-10)7-12(15)14-6-2-3-11(8-14)13(16)17/h7,10-11H,2-6,8H2,1H3,(H,16,17)/b9-7+/t11-/m1/s1
InChIKeyDTVHFHGCZCDNQW-MXMFLMJRSA-N
MW237.30 g/mol
LogP1.67
Rot. Bonds3

About (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid

(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 129381226) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid
PubChem CID129381226
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\C(=O)N1CCC[C@@H](C(=O)O)C1)C1CC1
InChIInChI=1S/C13H19NO3/c1-9(10-4-5-10)7-12(15)14-6-2-3-11(8-14)13(16)17/h7,10-11H,2-6,8H2,1H3,(H,16,17)/b9-7+/t11-/m1/s1
InChIKeyDTVHFHGCZCDNQW-MXMFLMJRSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid (CID 129381226) is (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid is C/C(=C\C(=O)N1CCC[C@@H](C(=O)O)C1)C1CC1.
What is the InChIKey of (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is DTVHFHGCZCDNQW-MXMFLMJRSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(10-4-5-10)7-12(15)14-6-2-3-11(8-14)13(16)17/h7,10-11H,2-6,8H2,1H3,(H,16,17)/b9-7+/t11-/m1/s1.
What are the key properties of (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 129381226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).