3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid

C20H27NO4 — CID 118304283

IUPAC3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C1CC1N(CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4/c1-12-5-8-14(18(22)23)9-15(12)16-10-17(16)21(11-13-6-7-13)19(24)25-20(2,3)4/h5,8-9,13,16-17H,6-7,10-11H2,1-4H3,(H,22,23)
InChIKeyQYYLXQFVQHJIFP-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.20
Rot. Bonds5

About 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid (PubChem CID 118304283) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
PubChem CID118304283
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C1CC1N(CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4/c1-12-5-8-14(18(22)23)9-15(12)16-10-17(16)21(11-13-6-7-13)19(24)25-20(2,3)4/h5,8-9,13,16-17H,6-7,10-11H2,1-4H3,(H,22,23)
InChIKeyQYYLXQFVQHJIFP-UHFFFAOYSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
CID 131743704
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 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 138734674
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 155162638
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
CID 122641406
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686812
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid (CID 118304283) is 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C1CC1N(CC1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid?
The InChIKey is QYYLXQFVQHJIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-12-5-8-14(18(22)23)9-15(12)16-10-17(16)21(11-13-6-7-13)19(24)25-20(2,3)4/h5,8-9,13,16-17H,6-7,10-11H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid?
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid has a molecular weight of 345.44 g/mol, XLogP of 4.20, 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]-4-methylbenzoic acid is sourced from PubChem (CID 118304283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).