(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid

C18H35N2O4+ — CID 57189400

IUPAC(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid
SMILESCC[C@H](C)[C@@H](C[N+]1(C(=O)O)CCCC[C@H]1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O4/c1-7-13(2)15(19-16(21)24-18(4,5)6)12-20(17(22)23)11-9-8-10-14(20)3/h13-15H,7-12H2,1-6H3,(H-,19,21,22,23)/p+1/t13-,14+,15+,20?/m0/s1
InChIKeyQPZNAOKAYBZPHT-UDMDYNINSA-O
MW343.49 g/mol
LogP3.99
Rot. Bonds5

About (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid (PubChem CID 57189400) has the molecular formula C18H35N2O4+ and a molecular weight of 343.49 g/mol. Its IUPAC name is (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid
PubChem CID57189400
Molecular FormulaC18H35N2O4+
Molecular Weight343.49 g/mol
Exact Mass343.26
IUPAC Name(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid
SMILESCC[C@H](C)[C@@H](C[N+]1(C(=O)O)CCCC[C@H]1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O4/c1-7-13(2)15(19-16(21)24-18(4,5)6)12-20(17(22)23)11-9-8-10-14(20)3/h13-15H,7-12H2,1-6H3,(H-,19,21,22,23)/p+1/t13-,14+,15+,20?/m0/s1
InChIKeyQPZNAOKAYBZPHT-UDMDYNINSA-O
XLogP3.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(piperidin-4-yl)ethyl]carbamate
CID 43523185
tert-butyl N-(6-methylpiperidin-3-yl)carbamate
CID 42609251
tert-butyl N-((3-methylpiperidin-2-yl)methyl)carbamate
CID 63305138
tert-butyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentan-2-yl]carbamate
CID 44523518
1,1-Dimethylethyl N-[(2R)-2-piperidinylmethyl]carbamate
CID 1501972
tert-butyl N-{[(2S)-piperidin-2-yl]methyl}carbamate
CID 1501973
tert-butyl N-((piperidin-2-yl)methyl)carbamate
CID 2756031
tert-butyl N-((3S,5S)-5-methylpiperidin-3-yl)carbamate
CID 24757764
tert-butyl N-methyl-N-[(piperidin-2-yl)methyl]carbamate
CID 53415356
(R)-tert-butyl 2-((methylamino)methyl)piperidine-1-carboxylate
CID 56587793
tert-butyl N-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)carbamate
CID 58332169
Tert-butyl 3-amino-4-methylpiperidine-1-carboxylate
CID 67971847

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid (CID 57189400) is (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid is CC[C@H](C)[C@@H](C[N+]1(C(=O)O)CCCC[C@H]1C)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid?
The InChIKey is QPZNAOKAYBZPHT-UDMDYNINSA-O. The full InChI is InChI=1S/C18H34N2O4/c1-7-13(2)15(19-16(21)24-18(4,5)6)12-20(17(22)23)11-9-8-10-14(20)3/h13-15H,7-12H2,1-6H3,(H-,19,21,22,23)/p+1/t13-,14+,15+,20?/m0/s1.
What are the key properties of (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57189400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).