1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid

C18H23NO4 — CID 169468275

IUPAC1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23NO4/c1-17(2,3)23-16(22)19-12-4-5-13-6-8-14(9-7-13)18(10-11-18)15(20)21/h4-9H,10-12H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOFZSUERRBIFZFA-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 169468275) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID169468275
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23NO4/c1-17(2,3)23-16(22)19-12-4-5-13-6-8-14(9-7-13)18(10-11-18)15(20)21/h4-9H,10-12H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOFZSUERRBIFZFA-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169467841
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]furan-2-carboxylic acid
CID 169468485
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid (CID 169468275) is 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NCC=Cc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OFZSUERRBIFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2,3)23-16(22)19-12-4-5-13-6-8-14(9-7-13)18(10-11-18)15(20)21/h4-9H,10-12H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 169468275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).