3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid

C19H25NO4 — CID 118304869

IUPAC3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CC1CC1)C1CC1c1cccc(C(=O)O)c1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20(11-12-7-8-12)16-10-15(16)13-5-4-6-14(9-13)17(21)22/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyRDAWAKXRQHTVGV-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.89
Rot. Bonds5

About 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 118304869) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
PubChem CID118304869
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CC1CC1)C1CC1c1cccc(C(=O)O)c1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20(11-12-7-8-12)16-10-15(16)13-5-4-6-14(9-13)17(21)22/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyRDAWAKXRQHTVGV-UHFFFAOYSA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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

Related Compounds

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
CID 118304283
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
CID 131743704
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
CID 129098198
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 138734674
cyclopropylmethyl-[2-[3-(oxan-4-ylcarbamoyl)phenyl]cyclopropyl]carbamic acid
CID 118304983
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 155162638
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703
2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155265773
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid (CID 118304869) is 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid is CC(C)(C)OC(=O)N(CC1CC1)C1CC1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is RDAWAKXRQHTVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20(11-12-7-8-12)16-10-15(16)13-5-4-6-14(9-13)17(21)22/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid?
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 118304869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).