tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate

C20H34N2O4 — CID 134339226

IUPACtert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)C1CC1[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H34N2O4/c1-13-12-21(19(24)26-20(2,3)4)10-8-16(13)22-9-6-7-17(22)14-11-15(14)18(23)25-5/h13-17H,6-12H2,1-5H3/t13?,14?,15?,16?,17-/m0/s1
InChIKeyQVZCGBUTTICQEA-HWBDBZLXSA-N
MW366.50 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate

tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 134339226) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
PubChem CID134339226
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Nametert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)C1CC1[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H34N2O4/c1-13-12-21(19(24)26-20(2,3)4)10-8-16(13)22-9-6-7-17(22)14-11-15(14)18(23)25-5/h13-17H,6-12H2,1-5H3/t13?,14?,15?,16?,17-/m0/s1
InChIKeyQVZCGBUTTICQEA-HWBDBZLXSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-((Tert-butoxy)carbonyl)pyrrolidin-2-yl)cyclopropane-1-carboxylic acid
CID 119030801
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
O8-tert-butyl O2-methyl endo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 11000091
rel-tert-butyl(1R,3S,5S)-3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 49759556
tert-butyl (5S)-3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57581771
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-2-propan-2-ylpiperidine-1-carboxylate
CID 57850190
Methyl 8-Boc-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 58017201
Tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58968458
Tert-butyl 4-(2-methoxy-2-oxoethyl)-2-propan-2-ylpiperidine-1-carboxylate
CID 59154212
tert-butyl (4R)-4-(2-methoxy-2-oxoethyl)-2-propan-2-ylpiperidine-1-carboxylate
CID 71150804
(1S,5S)-8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 86695587
tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134324781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (CID 134339226) is tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is COC(=O)C1CC1[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is QVZCGBUTTICQEA-HWBDBZLXSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-13-12-21(19(24)26-20(2,3)4)10-8-16(13)22-9-6-7-17(22)14-11-15(14)18(23)25-5/h13-17H,6-12H2,1-5H3/t13?,14?,15?,16?,17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134339226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).