3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid

C15H18ClNO4 — CID 66935047

IUPAC3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-4-6-12(16)7-5-10/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQULUWEOIMHPUPE-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.33
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid

3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid (PubChem CID 66935047) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
PubChem CID66935047
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-4-6-12(16)7-5-10/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQULUWEOIMHPUPE-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid
CID 66935523
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid (CID 66935047) is 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid is CC(C)(C)OC(=O)NCC(=Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
The InChIKey is QULUWEOIMHPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-4-6-12(16)7-5-10/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid has a molecular weight of 311.77 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 66935047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).