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

C18H34N2O3 — CID 134325107

IUPACtert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1CCCO
InChIInChI=1S/C18H34N2O3/c1-14-13-19(17(22)23-18(2,3)4)11-9-16(14)20-10-5-7-15(20)8-6-12-21/h14-16,21H,5-13H2,1-4H3
InChIKeyWWVVWPOLMGEHIH-UHFFFAOYSA-N
MW326.48 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 134325107) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
PubChem CID134325107
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1CCCO
InChIInChI=1S/C18H34N2O3/c1-14-13-19(17(22)23-18(2,3)4)11-9-16(14)20-10-5-7-15(20)8-6-12-21/h14-16,21H,5-13H2,1-4H3
InChIKeyWWVVWPOLMGEHIH-UHFFFAOYSA-N
XLogP2.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (CID 134325107) is tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1CCCO.
What is the InChIKey of tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is WWVVWPOLMGEHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-14-13-19(17(22)23-18(2,3)4)11-9-16(14)20-10-5-7-15(20)8-6-12-21/h14-16,21H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134325107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).