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

C16H21NO4 — CID 146081938

IUPAC3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-16(7-8-16)12-6-4-5-11(9-12)13(18)19/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyGSDVKISDXMXYFN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.94
Rot. Bonds4

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

3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid (PubChem CID 146081938) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid
PubChem CID146081938
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-16(7-8-16)12-6-4-5-11(9-12)13(18)19/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyGSDVKISDXMXYFN-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid (CID 146081938) is 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid is CC(C)(C)OC(=O)NCC1(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid?
The InChIKey is GSDVKISDXMXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-16(7-8-16)12-6-4-5-11(9-12)13(18)19/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid?
3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.94, 4 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]methyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 146081938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).