(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 115342369

IUPAC(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)[C@@H]2CCCNC2)cc1
InChIInChI=1S/C15H18N2O3/c18-14(19)8-5-11-3-6-13(7-4-11)17-15(20)12-2-1-9-16-10-12/h3-8,12,16H,1-2,9-10H2,(H,17,20)(H,18,19)/b8-5+/t12-/m1/s1
InChIKeyVGCYZBPZDXTTNO-FZKGZDJFSA-N
MW274.32 g/mol
LogP1.72
Rot. Bonds4

About (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 115342369) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID115342369
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)[C@@H]2CCCNC2)cc1
InChIInChI=1S/C15H18N2O3/c18-14(19)8-5-11-3-6-13(7-4-11)17-15(20)12-2-1-9-16-10-12/h3-8,12,16H,1-2,9-10H2,(H,17,20)(H,18,19)/b8-5+/t12-/m1/s1
InChIKeyVGCYZBPZDXTTNO-FZKGZDJFSA-N
XLogP1.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid
CID 106740464
(3S)-N-[4-(dimethylamino)phenyl]piperidine-3-carboxamide
CID 28807397
N-[4-(phenylcarbamoyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119307803
(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
CID 45387395
(3R)-N-[4-(dimethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 81123557
(3R)-N-[4-(diethylamino)phenyl]piperidine-3-carboxamide
CID 28807399
N-[4-(oxolane-2-carbonylamino)phenyl]piperidine-3-carboxamide
CID 119282784
propan-2-yl 4-(piperidine-3-carbonylamino)benzoate
CID 43702839
N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 60927369
N-[4-(difluoromethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 43698982
(3R)-N-[4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 81123871
(3S)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 81119070

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 115342369) is (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)[C@@H]2CCCNC2)cc1.
What is the InChIKey of (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is VGCYZBPZDXTTNO-FZKGZDJFSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(19)8-5-11-3-6-13(7-4-11)17-15(20)12-2-1-9-16-10-12/h3-8,12,16H,1-2,9-10H2,(H,17,20)(H,18,19)/b8-5+/t12-/m1/s1.
What are the key properties of (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).