(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid

C20H28N2O3 — CID 97119740

IUPAC(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCNC(=O)c1ccc(CN2CCC[C@](CC=C(C)C)(C(=O)O)C2)cc1
InChIInChI=1S/C20H28N2O3/c1-15(2)9-11-20(19(24)25)10-4-12-22(14-20)13-16-5-7-17(8-6-16)18(23)21-3/h5-9H,4,10-14H2,1-3H3,(H,21,23)(H,24,25)/t20-/m1/s1
InChIKeyQSLDMOLYEQLTLI-HXUWFJFHSA-N
MW344.46 g/mol
LogP3.07
Rot. Bonds6

About (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid

(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 97119740) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID97119740
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCNC(=O)c1ccc(CN2CCC[C@](CC=C(C)C)(C(=O)O)C2)cc1
InChIInChI=1S/C20H28N2O3/c1-15(2)9-11-20(19(24)25)10-4-12-22(14-20)13-16-5-7-17(8-6-16)18(23)21-3/h5-9H,4,10-14H2,1-3H3,(H,21,23)(H,24,25)/t20-/m1/s1
InChIKeyQSLDMOLYEQLTLI-HXUWFJFHSA-N
XLogP3.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10626357
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10744439
N-(N-4-amidinobenzoyl-beta-n-butyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 10745412
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2,5-trimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10745414
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2,4-trimethyl-pentanoyl]-piperidin-4-yl}-acetic acid
CID 10816353
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-pentanoyl]-piperidin-4-yl}-acetic acid
CID 10839940
N-(N-4-amidinobenzoyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 15380364
Ethyl 1-benzoyl-3-methylpiperidine-3-carboxylate
CID 18760283
1-(4-Fluorobenzoyl)piperidine-3-carboxylic acid
CID 4713643
1-Benzoylpiperidine-3-carboxylic acid
CID 3136474
{1-[(E)-3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-hex-4-enoyl]-piperidin-4-yl}-acetic acid
CID 10745059

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 97119740) is (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid is CNC(=O)c1ccc(CN2CCC[C@](CC=C(C)C)(C(=O)O)C2)cc1.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is QSLDMOLYEQLTLI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15(2)9-11-20(19(24)25)10-4-12-22(14-20)13-16-5-7-17(8-6-16)18(23)21-3/h5-9H,4,10-14H2,1-3H3,(H,21,23)(H,24,25)/t20-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid?
(3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)-1-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97119740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).