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

C17H30N2O6 — CID 167543627

IUPAC(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)O)C1.O=C(O)[C@H]1CCCNC1
InChIInChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H,13,14);5,7H,1-4H2,(H,8,9)/t8-;5-/m00/s1
InChIKeyBMZCPCYXCAOSMM-JUUVMNCLSA-N
MW358.44 g/mol
LogP1.79
Rot. Bonds2

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

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid (PubChem CID 167543627) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
PubChem CID167543627
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)O)C1.O=C(O)[C@H]1CCCNC1
InChIInChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H,13,14);5,7H,1-4H2,(H,8,9)/t8-;5-/m00/s1
InChIKeyBMZCPCYXCAOSMM-JUUVMNCLSA-N
XLogP1.79
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-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

1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 158843375
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
CID 107249352
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 3-piperidin-3-yloxypyrrolidine-1-carboxylate
CID 126844367
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
(3R)-1-(pyrrolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120944
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 107241554
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid (CID 167543627) is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)O)C1.O=C(O)[C@H]1CCCNC1.
What is the InChIKey of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The InChIKey is BMZCPCYXCAOSMM-JUUVMNCLSA-N. The full InChI is InChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H,13,14);5,7H,1-4H2,(H,8,9)/t8-;5-/m00/s1.
What are the key properties of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid is sourced from PubChem (CID 167543627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).