(3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid

C16H29N3O3 — CID 68631051

IUPAC(3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N2CCC(N[C@H]3CCCC[C@@H]3O)CC2)C1
InChIInChI=1S/C16H29N3O3/c20-15-4-2-1-3-14(15)17-12-5-8-18(9-6-12)13-7-10-19(11-13)16(21)22/h12-15,17,20H,1-11H2,(H,21,22)/t13-,14-,15-/m0/s1
InChIKeyDCOOQBHIWIHTRK-KKUMJFAQSA-N
MW311.43 g/mol
LogP1.10
Rot. Bonds3

About (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 68631051) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID68631051
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N2CCC(N[C@H]3CCCC[C@@H]3O)CC2)C1
InChIInChI=1S/C16H29N3O3/c20-15-4-2-1-3-14(15)17-12-5-8-18(9-6-12)13-7-10-19(11-13)16(21)22/h12-15,17,20H,1-11H2,(H,21,22)/t13-,14-,15-/m0/s1
InChIKeyDCOOQBHIWIHTRK-KKUMJFAQSA-N
XLogP1.10
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-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

4-[(2-hydroxycyclohexyl)amino]piperidine-1-carboxamide
CID 55064221
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
(1S)-2-[[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexan-1-ol
CID 70252269
1-(1-cyclopropylpiperidin-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933219
cis-(1S,2R)-2-(cyclobutylamino)cyclohexan-1-ol
CID 94414916
1-[4-[4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 70307177
1-(1-cyclohexylpiperidin-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 111619277
2-methylpropyl 4-[[(1R,2S)-2-hydroxycyclohexyl]amino]piperidine-1-carboxylate
CID 99851619
2-[[1-[4-(cyclopropylmethoxymethyl)cyclohexyl]piperidin-4-yl]amino]cyclopentan-1-ol
CID 66916826
2-[(1-methylpyrrolidin-3-yl)amino]cyclohexan-1-ol
CID 61462250
1-(2-hydroxycyclohexyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 110933391
2-(cycloheptylamino)cyclopentan-1-ol
CID 60713716

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid (CID 68631051) is (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](N2CCC(N[C@H]3CCCC[C@@H]3O)CC2)C1.
What is the InChIKey of (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is DCOOQBHIWIHTRK-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H29N3O3/c20-15-4-2-1-3-14(15)17-12-5-8-18(9-6-12)13-7-10-19(11-13)16(21)22/h12-15,17,20H,1-11H2,(H,21,22)/t13-,14-,15-/m0/s1.
What are the key properties of (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid?
(3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68631051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).