methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate

C12H23NO2 — CID 167252053

IUPACmethyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)C)CC1C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)10-6-13(9(3)4)7-11(10)12(14)15-5/h8-11H,6-7H2,1-5H3
InChIKeyQBPPDYQMWJIZQJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.77
Rot. Bonds3

About methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate

methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate (PubChem CID 167252053) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate
PubChem CID167252053
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)C)CC1C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)10-6-13(9(3)4)7-11(10)12(14)15-5/h8-11H,6-7H2,1-5H3
InChIKeyQBPPDYQMWJIZQJ-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
methyl 4-(methylamino)-1-propan-2-ylpiperidine-3-carboxylate
CID 112710580
methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate
CID 170055220
methyl (3R,4R)-4-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride
CID 72699098
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
CID 59408300
methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate
CID 168819317
methyl 5-(cyclopropylamino)-1-propan-2-ylpiperidine-3-carboxylate
CID 83991561
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
(3S)-3-methyl-1,4-di(propan-2-yl)pyrrolidine
CID 172541479
methyl 4-amino-1-methyl-5-propan-2-ylpyrrolidine-3-carboxylate
CID 83847972

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate (CID 167252053) is methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(C)C)CC1C(C)C.
What is the InChIKey of methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate?
The InChIKey is QBPPDYQMWJIZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)10-6-13(9(3)4)7-11(10)12(14)15-5/h8-11H,6-7H2,1-5H3.
What are the key properties of methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate?
methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-di(propan-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 167252053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).