(2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid

C17H26N2O4 — CID 154767454

IUPAC(2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid
SMILESCNC(=O)[C@H]1CC[C@@H](C(=O)O)N(C(=O)C=C2CCC(C)CC2)C1
InChIInChI=1S/C17H26N2O4/c1-11-3-5-12(6-4-11)9-15(20)19-10-13(16(21)18-2)7-8-14(19)17(22)23/h9,11,13-14H,3-8,10H2,1-2H3,(H,18,21)(H,22,23)/b12-9-/t11?,13-,14-/m0/s1
InChIKeyCWOLYCGZPNIFLE-DTKGOVORSA-N
MW322.40 g/mol
LogP1.56
Rot. Bonds3

About (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid

(2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid (PubChem CID 154767454) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid
PubChem CID154767454
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid
SMILESCNC(=O)[C@H]1CC[C@@H](C(=O)O)N(C(=O)C=C2CCC(C)CC2)C1
InChIInChI=1S/C17H26N2O4/c1-11-3-5-12(6-4-11)9-15(20)19-10-13(16(21)18-2)7-8-14(19)17(22)23/h9,11,13-14H,3-8,10H2,1-2H3,(H,18,21)(H,22,23)/b12-9-/t11?,13-,14-/m0/s1
InChIKeyCWOLYCGZPNIFLE-DTKGOVORSA-N
XLogP1.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid (CID 154767454) is (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid is CNC(=O)[C@H]1CC[C@@H](C(=O)O)N(C(=O)C=C2CCC(C)CC2)C1.
What is the InChIKey of (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid?
The InChIKey is CWOLYCGZPNIFLE-DTKGOVORSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11-3-5-12(6-4-11)9-15(20)19-10-13(16(21)18-2)7-8-14(19)17(22)23/h9,11,13-14H,3-8,10H2,1-2H3,(H,18,21)(H,22,23)/b12-9-/t11?,13-,14-/m0/s1.
What are the key properties of (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid?
(2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid has a molecular weight of 322.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(methylcarbamoyl)-1-[2-(4-methylcyclohexylidene)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 154767454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).