tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride

C43H82Cl3N9O8 — CID 158174877

IUPACtert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CNC(=O)[C@@H]1CCCN1.CNC(=O)[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C16H29N3O3.C11H21N3O.C10H17NO3.C6H12N2O.3ClH/c1-16(2,3)22-15(21)18-10-7-12(8-11-18)19-9-5-6-13(19)14(20)17-4;1-12-11(15)10-3-2-8-14(10)9-4-6-13-7-5-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-6(9)5-3-2-4-8-5;;;/h12-13H,5-11H2,1-4H3,(H,17,20);9-10,13H,2-8H2,1H3,(H,12,15);4-7H2,1-3H3;5,8H,2-4H2,1H3,(H,7,9);3*1H/t13-;10-;;5-;;;/m00.0.../s1
InChIKeyXYJLEIRUOUNVNH-RODZAVTHSA-N
MW959.54 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride

tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride (PubChem CID 158174877) has the molecular formula C43H82Cl3N9O8 and a molecular weight of 959.54 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride
PubChem CID158174877
Molecular FormulaC43H82Cl3N9O8
Molecular Weight959.54 g/mol
Exact Mass957.54
IUPAC Nametert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CNC(=O)[C@@H]1CCCN1.CNC(=O)[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C16H29N3O3.C11H21N3O.C10H17NO3.C6H12N2O.3ClH/c1-16(2,3)22-15(21)18-10-7-12(8-11-18)19-9-5-6-13(19)14(20)17-4;1-12-11(15)10-3-2-8-14(10)9-4-6-13-7-5-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-6(9)5-3-2-4-8-5;;;/h12-13H,5-11H2,1-4H3,(H,17,20);9-10,13H,2-8H2,1H3,(H,12,15);4-7H2,1-3H3;5,8H,2-4H2,1H3,(H,7,9);3*1H/t13-;10-;;5-;;;/m00.0.../s1
InChIKeyXYJLEIRUOUNVNH-RODZAVTHSA-N
XLogP3.88
TPSA193.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.54
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride with MolForge

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Related Compounds

(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 93446902
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 2755963
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 86615162
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 165439091
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
2-methyl-2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 61265351
1-cyclobutyl-N-methylpyrrolidine-2-carboxamide
CID 126990833
(2S)-N-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93376645
(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 157175126
N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118534964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride?
The IUPAC name of tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride (CID 158174877) is tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride?
The canonical SMILES for tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride is CC(C)(C)OC(=O)N1CCC(=O)CC1.CNC(=O)[C@@H]1CCCN1.CNC(=O)[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl.Cl.
What is the InChIKey of tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride?
The InChIKey is XYJLEIRUOUNVNH-RODZAVTHSA-N. The full InChI is InChI=1S/C16H29N3O3.C11H21N3O.C10H17NO3.C6H12N2O.3ClH/c1-16(2,3)22-15(21)18-10-7-12(8-11-18)19-9-5-6-13(19)14(20)17-4;1-12-11(15)10-3-2-8-14(10)9-4-6-13-7-5-9;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-6(9)5-3-2-4-8-5;;;/h12-13H,5-11H2,1-4H3,(H,17,20);9-10,13H,2-8H2,1H3,(H,12,15);4-7H2,1-3H3;5,8H,2-4H2,1H3,(H,7,9);3*1H/t13-;10-;;5-;;;/m00.0.../s1.
What are the key properties of tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride?
tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride has a molecular weight of 959.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide;(2S)-N-methylpyrrolidine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 158174877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).