2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H18ClNO4 — CID 70900086

IUPAC2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1=CC(Cl)=CCC1
InChIInChI=1S/C13H18ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h6-7,10H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLXEYQFLJXIWKQC-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.81
Rot. Bonds3

About 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 70900086) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID70900086
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1=CC(Cl)=CCC1
InChIInChI=1S/C13H18ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h6-7,10H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLXEYQFLJXIWKQC-UHFFFAOYSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123675890
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
CID 88905183
CID 88905183
2-(1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 141149679
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 116860991
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
2-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 79973080

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 70900086) is 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1=CC(Cl)=CCC1.
What is the InChIKey of 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is LXEYQFLJXIWKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h6-7,10H,4-5H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 287.74 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 70900086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).