2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid

C15H17ClFNO3 — CID 60829381

IUPAC2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-3-10(2)18(9-15(20)21)14(19)8-7-11-12(16)5-4-6-13(11)17/h4-8,10H,3,9H2,1-2H3,(H,20,21)/b8-7+
InChIKeyNNPNFCUHKYQEBY-BQYQJAHWSA-N
MW313.76 g/mol
LogP3.20
Rot. Bonds6

About 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid

2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 60829381) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid
PubChem CID60829381
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-3-10(2)18(9-15(20)21)14(19)8-7-11-12(16)5-4-6-13(11)17/h4-8,10H,3,9H2,1-2H3,(H,20,21)/b8-7+
InChIKeyNNPNFCUHKYQEBY-BQYQJAHWSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.20
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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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 54925917
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 107482944
(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6282453
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid (CID 60829381) is 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is NNPNFCUHKYQEBY-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-3-10(2)18(9-15(20)21)14(19)8-7-11-12(16)5-4-6-13(11)17/h4-8,10H,3,9H2,1-2H3,(H,20,21)/b8-7+.
What are the key properties of 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid?
2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 313.76 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 60829381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).