trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid

C21H28N2O4 — CID 136584741

IUPACtrans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)C(=O)N1CCCC(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)C1
InChIInChI=1S/C21H28N2O4/c1-3-13(2)20(25)23-10-4-5-15(12-23)19(24)22-16-8-6-14(7-9-16)17-11-18(17)21(26)27/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3,(H,22,24)(H,26,27)/t13?,15?,17-,18+/m0/s1
InChIKeyVBEVQMLJPIVLCD-NWCILSHNSA-N
MW372.47 g/mol
LogP3.10
Rot. Bonds6

About trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 136584741) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID136584741
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametrans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)C(=O)N1CCCC(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)C1
InChIInChI=1S/C21H28N2O4/c1-3-13(2)20(25)23-10-4-5-15(12-23)19(24)22-16-8-6-14(7-9-16)17-11-18(17)21(26)27/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3,(H,22,24)(H,26,27)/t13?,15?,17-,18+/m0/s1
InChIKeyVBEVQMLJPIVLCD-NWCILSHNSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678615
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
1-[(2R)-2-aminopropanoyl]-N-phenylpiperidine-3-carboxamide
CID 119275697
(3R)-1-[(2R)-2-methylbutanoyl]-N-(2-methyl-1,2,4-triazol-3-yl)piperidine-3-carboxamide
CID 97095575
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
(3S)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-2-methylbutanoyl]piperidine-3-carboxamide
CID 100880125
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 120604600
4-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119188599
(3S)-3-N-[(2R)-butan-2-yl]-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7435345
1-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167741
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
N-[(2-ethoxyphenyl)methyl]-1-(2-methylbutanoyl)piperidine-3-carboxamide
CID 51106693

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 136584741) is trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid is CCC(C)C(=O)N1CCCC(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)C1.
What is the InChIKey of trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VBEVQMLJPIVLCD-NWCILSHNSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-13(2)20(25)23-10-4-5-15(12-23)19(24)22-16-8-6-14(7-9-16)17-11-18(17)21(26)27/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3,(H,22,24)(H,26,27)/t13?,15?,17-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 136584741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).