4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid

C24H34N2O4 — CID 175208090

IUPAC4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CCN(C(=O)O)CC1)C1CC1c1ccc(C2CC2)cc1
InChIInChI=1S/C24H34N2O4/c1-24(2,3)30-23(29)26(15-16-10-12-25(13-11-16)22(27)28)21-14-20(21)19-8-6-18(7-9-19)17-4-5-17/h6-9,16-17,20-21H,4-5,10-15H2,1-3H3,(H,27,28)
InChIKeyTYIBREDEELOCPH-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.05
Rot. Bonds5

About 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid

4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 175208090) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID175208090
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CCN(C(=O)O)CC1)C1CC1c1ccc(C2CC2)cc1
InChIInChI=1S/C24H34N2O4/c1-24(2,3)30-23(29)26(15-16-10-12-25(13-11-16)22(27)28)21-14-20(21)19-8-6-18(7-9-19)17-4-5-17/h6-9,16-17,20-21H,4-5,10-15H2,1-3H3,(H,27,28)
InChIKeyTYIBREDEELOCPH-UHFFFAOYSA-N
XLogP5.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
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
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
CID 129098198
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
CID 118304283
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 155162638
4-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 91152983
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 155266096
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 158913012

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid (CID 175208090) is 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N(CC1CCN(C(=O)O)CC1)C1CC1c1ccc(C2CC2)cc1.
What is the InChIKey of 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is TYIBREDEELOCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-24(2,3)30-23(29)26(15-16-10-12-25(13-11-16)22(27)28)21-14-20(21)19-8-6-18(7-9-19)17-4-5-17/h6-9,16-17,20-21H,4-5,10-15H2,1-3H3,(H,27,28).
What are the key properties of 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175208090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).