(2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C18H31NO4 — CID 129411995

About (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 129411995) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• PubChem CID: 129411995
• Molecular Formula: C18H31NO4
• Molecular Weight: 325.45 g/mol
• Exact Mass: 325.23
• IUPAC Name: (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](CC2CCCCC2)[C@H]1C(=O)O
• InChI: InChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-11-7-10-14(15(19)16(20)21)12-13-8-5-4-6-9-13/h13-15H,4-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: VRVLZGWUBIRQEC-GJZGRUSLSA-N
• XLogP: 4.06
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.45
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 129411995) is (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](CC2CCCCC2)[C@H]1C(=O)O.

What is the InChIKey of (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The InChIKey is VRVLZGWUBIRQEC-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-11-7-10-14(15(19)16(20)21)12-13-8-5-4-6-9-13/h13-15H,4-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1.

What are the key properties of (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

(2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129411995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).