methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate

C16H16ClNO3 — CID 77292704

IUPACmethyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
SMILESCOC(=O)C(=CC1=C(Cl)CCC1)NC(=O)c1ccccc1
InChIInChI=1S/C16H16ClNO3/c1-21-16(20)14(10-12-8-5-9-13(12)17)18-15(19)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,18,19)
InChIKeyHKENFTFBSWPTKA-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.15
Rot. Bonds4

About methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate

methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate (PubChem CID 77292704) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
PubChem CID77292704
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
SMILESCOC(=O)C(=CC1=C(Cl)CCC1)NC(=O)c1ccccc1
InChIInChI=1S/C16H16ClNO3/c1-21-16(20)14(10-12-8-5-9-13(12)17)18-15(19)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,18,19)
InChIKeyHKENFTFBSWPTKA-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
methyl (E)-2-benzamido-3-(2-hydroxynaphthalen-1-yl)prop-2-enoate
CID 10315660
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
(E)-2-benzamidobut-2-enoic acid
CID 15472529

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate?
The IUPAC name of methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate (CID 77292704) is methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate?
The canonical SMILES for methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate is COC(=O)C(=CC1=C(Cl)CCC1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate?
The InChIKey is HKENFTFBSWPTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-21-16(20)14(10-12-8-5-9-13(12)17)18-15(19)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,18,19).
What are the key properties of methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate?
methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate has a molecular weight of 305.76 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate is sourced from PubChem (CID 77292704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).