3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid

C15H19NO4 — CID 172639068

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(7-8-15)11-6-4-5-10(9-11)12(17)18/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyQLCBZDORNVLEIA-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.90
Rot. Bonds3

About 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid (PubChem CID 172639068) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
PubChem CID172639068
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(7-8-15)11-6-4-5-10(9-11)12(17)18/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyQLCBZDORNVLEIA-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate
CID 22981119
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
CID 118996733
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
CID 138554710
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate
CID 58591527
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate
CID 173221400

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid (CID 172639068) is 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid is CC(C)(C)OC(=O)NC1(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid?
The InChIKey is QLCBZDORNVLEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(7-8-15)11-6-4-5-10(9-11)12(17)18/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 172639068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).