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

C34H62N4O8 — CID 162110834

IUPACtert-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
SMILESCOC(C)C[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.COCC[C@@H]1CCCN1C1CCNCC1C.O=C=O.O=C=O
InChIInChI=1S/C19H36N2O3.C13H26N2O.2CO2/c1-14-13-20(18(22)24-19(3,4)5)11-9-17(14)21-10-7-8-16(21)12-15(2)23-6;1-11-10-14-7-5-13(11)15-8-3-4-12(15)6-9-16-2;2*2-1-3/h14-17H,7-13H2,1-6H3;11-14H,3-10H2,1-2H3;;/t14?,15?,16-,17?;11?,12-,13?;;/m00../s1
InChIKeyZGDAMZIAPBITGO-VJXAWYLHSA-N
MW654.89 g/mol
LogP3.84
Rot. Bonds8

About 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

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 (PubChem CID 162110834) has the molecular formula C34H62N4O8 and a molecular weight of 654.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162110834
Molecular FormulaC34H62N4O8
Molecular Weight654.89 g/mol
Exact Mass654.46
IUPAC Nametert-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
SMILESCOC(C)C[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.COCC[C@@H]1CCCN1C1CCNCC1C.O=C=O.O=C=O
InChIInChI=1S/C19H36N2O3.C13H26N2O.2CO2/c1-14-13-20(18(22)24-19(3,4)5)11-9-17(14)21-10-7-8-16(21)12-15(2)23-6;1-11-10-14-7-5-13(11)15-8-3-4-12(15)6-9-16-2;2*2-1-3/h14-17H,7-13H2,1-6H3;11-14H,3-10H2,1-2H3;;/t14?,15?,16-,17?;11?,12-,13?;;/m00../s1
InChIKeyZGDAMZIAPBITGO-VJXAWYLHSA-N
XLogP3.84
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)C[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.COCC[C@@H]1CCCN1C1CCNCC1C.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is ZGDAMZIAPBITGO-VJXAWYLHSA-N. The full InChI is InChI=1S/C19H36N2O3.C13H26N2O.2CO2/c1-14-13-20(18(22)24-19(3,4)5)11-9-17(14)21-10-7-8-16(21)12-15(2)23-6;1-11-10-14-7-5-13(11)15-8-3-4-12(15)6-9-16-2;2*2-1-3/h14-17H,7-13H2,1-6H3;11-14H,3-10H2,1-2H3;;/t14?,15?,16-,17?;11?,12-,13?;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 654.89 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).