(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid

C17H21NO3 — CID 81475820

IUPAC(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)NC2(C)CCCC2)cc1/C=C/C(=O)O
InChIInChI=1S/C17H21NO3/c1-12-5-6-14(11-13(12)7-8-15(19)20)16(21)18-17(2)9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/b8-7+
InChIKeyKMYPOOFDBKRZNG-BQYQJAHWSA-N
MW287.36 g/mol
LogP3.16
Rot. Bonds4

About (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81475820) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81475820
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)NC2(C)CCCC2)cc1/C=C/C(=O)O
InChIInChI=1S/C17H21NO3/c1-12-5-6-14(11-13(12)7-8-15(19)20)16(21)18-17(2)9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/b8-7+
InChIKeyKMYPOOFDBKRZNG-BQYQJAHWSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475619
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
(E)-3-[5-[(3-methoxy-2-methylpropyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476228
(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81459540
(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid
CID 113396977

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid (CID 81475820) is (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid is Cc1ccc(C(=O)NC2(C)CCCC2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is KMYPOOFDBKRZNG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-5-6-14(11-13(12)7-8-15(19)20)16(21)18-17(2)9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/b8-7+.
What are the key properties of (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81475820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).