tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol

C34H62N4O7 — CID 161085543

IUPACtert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)C[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.CC(O)C[C@@H]1CCCN1C1CCNCC1C.O=C=O.O=C=O
InChIInChI=1S/C19H36N2O2.C13H26N2O.2CO2/c1-14(2)12-16-8-7-10-21(16)17-9-11-20(13-15(17)3)18(22)23-19(4,5)6;1-10-9-14-6-5-13(10)15-7-3-4-12(15)8-11(2)16;2*2-1-3/h14-17H,7-13H2,1-6H3;10-14,16H,3-9H2,1-2H3;;/t15?,16-,17?;10?,11?,12-,13?;;/m00../s1
InChIKeyUGLPNEWVOOOADK-PDRXXDTMSA-N
MW638.89 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol

tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 161085543) has the molecular formula C34H62N4O7 and a molecular weight of 638.89 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol
PubChem CID161085543
Molecular FormulaC34H62N4O7
Molecular Weight638.89 g/mol
Exact Mass638.46
IUPAC Nametert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)C[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.CC(O)C[C@@H]1CCCN1C1CCNCC1C.O=C=O.O=C=O
InChIInChI=1S/C19H36N2O2.C13H26N2O.2CO2/c1-14(2)12-16-8-7-10-21(16)17-9-11-20(13-15(17)3)18(22)23-19(4,5)6;1-10-9-14-6-5-13(10)15-7-3-4-12(15)8-11(2)16;2*2-1-3/h14-17H,7-13H2,1-6H3;10-14,16H,3-9H2,1-2H3;;/t15?,16-,17?;10?,11?,12-,13?;;/m00../s1
InChIKeyUGLPNEWVOOOADK-PDRXXDTMSA-N
XLogP4.20
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.89
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol with MolForge

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Related Compounds

tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate;1,1,1-trifluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-ol
CID 157111908
Tert-butyl 4-hydroxy-2-(2-methylpropyl)piperidine-1-carboxylate;2-(2-methylpropyl)piperidin-4-ol
CID 158881142
(1R,5S)-8-azabicyclo[3.2.1]octan-3-ol;tert-butyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
CID 160923094
8-Azabicyclo[3.2.1]octan-3-ol;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160923095
tert-butyl 4-[(2S)-2-(2-methoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate;bis(carbon dioxide);4-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]-3-methylpiperidine
CID 162110834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol (CID 161085543) is tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol is CC(C)C[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.CC(O)C[C@@H]1CCCN1C1CCNCC1C.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is UGLPNEWVOOOADK-PDRXXDTMSA-N. The full InChI is InChI=1S/C19H36N2O2.C13H26N2O.2CO2/c1-14(2)12-16-8-7-10-21(16)17-9-11-20(13-15(17)3)18(22)23-19(4,5)6;1-10-9-14-6-5-13(10)15-7-3-4-12(15)8-11(2)16;2*2-1-3/h14-17H,7-13H2,1-6H3;10-14,16H,3-9H2,1-2H3;;/t15?,16-,17?;10?,11?,12-,13?;;/m00../s1.
What are the key properties of tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol?
tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 638.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]piperidine-1-carboxylate;bis(carbon dioxide);1-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 161085543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).