[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C14H26N2O — CID 177166859

IUPAC[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CN(C(C)(C)C)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C14H26N2O/c1-11-9-16(14(2,3)4)10-12(11)13(17)15-7-5-6-8-15/h11-12H,5-10H2,1-4H3/t11?,12-/m1/s1
InChIKeyNJGKKQVXKDUTFY-PIJUOVFKSA-N
MW238.37 g/mol
LogP1.98
Rot. Bonds1

About [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 177166859) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID177166859
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CN(C(C)(C)C)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C14H26N2O/c1-11-9-16(14(2,3)4)10-12(11)13(17)15-7-5-6-8-15/h11-12H,5-10H2,1-4H3/t11?,12-/m1/s1
InChIKeyNJGKKQVXKDUTFY-PIJUOVFKSA-N
XLogP1.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 174328620
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
(3R,4R)-N-(azetidin-3-yl)-1-tert-butyl-4-methylpyrrolidine-3-carboxamide
CID 126550954
[2-(pyrrolidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131791
1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
CID 154971064
(5-amino-2,4-dimethylcyclohexyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 102706693
[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
CID 109140675
(2-aminocyclopentyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 64823652
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
(1-tert-butylpiperidin-4-yl)-morpholin-4-ylmethanone
CID 21061611
trans-(1R,2R)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311543

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 177166859) is [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is CC1CN(C(C)(C)C)C[C@H]1C(=O)N1CCCC1.
What is the InChIKey of [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NJGKKQVXKDUTFY-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H26N2O/c1-11-9-16(14(2,3)4)10-12(11)13(17)15-7-5-6-8-15/h11-12H,5-10H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 238.37 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 177166859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).