N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane

C21H42N2O4 — CID 165393780

IUPACN-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane
SMILESCC(C)C(=O)N[C@H](C(=O)N1C[C@H](C)CC1C)C(C)(C)C.CCC.COC=O
InChIInChI=1S/C16H30N2O2.C3H8.C2H4O2/c1-10(2)14(19)17-13(16(5,6)7)15(20)18-9-11(3)8-12(18)4;1-3-2;1-4-2-3/h10-13H,8-9H2,1-7H3,(H,17,19);3H2,1-2H3;2H,1H3/t11-,12?,13-;;/m1../s1
InChIKeyWHOVGKGRFATBBV-HGVSUQJHSA-N
MW386.58 g/mol
LogP3.64
Rot. Bonds4

About N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane

N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane (PubChem CID 165393780) has the molecular formula C21H42N2O4 and a molecular weight of 386.58 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane
PubChem CID165393780
Molecular FormulaC21H42N2O4
Molecular Weight386.58 g/mol
Exact Mass386.31
IUPAC NameN-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane
SMILESCC(C)C(=O)N[C@H](C(=O)N1C[C@H](C)CC1C)C(C)(C)C.CCC.COC=O
InChIInChI=1S/C16H30N2O2.C3H8.C2H4O2/c1-10(2)14(19)17-13(16(5,6)7)15(20)18-9-11(3)8-12(18)4;1-3-2;1-4-2-3/h10-13H,8-9H2,1-7H3,(H,17,19);3H2,1-2H3;2H,1H3/t11-,12?,13-;;/m1../s1
InChIKeyWHOVGKGRFATBBV-HGVSUQJHSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102515
1-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxybutan-1-one
CID 130711049
(3S)-2-[(4R)-2,4-dimethylpyrrolidin-1-yl]-N,4,4-trimethylpent-1-en-3-amine
CID 153380105
2-amino-1-(2,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 115734693
1-(2,4-dimethylpyrrolidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 115734691
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 167242697
1-[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[3-methyl-1-oxo-1-(1H-pyrrol-2-yl)butan-2-yl]urea;3-formamido-2-oxobutanamide;2-methylbutane
CID 143352937
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
1-fluoro-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 174285688
(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane
CID 143354205
methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane?
The IUPAC name of N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane (CID 165393780) is N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane.
What is the SMILES notation for N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane?
The canonical SMILES for N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane is CC(C)C(=O)N[C@H](C(=O)N1C[C@H](C)CC1C)C(C)(C)C.CCC.COC=O.
What is the InChIKey of N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane?
The InChIKey is WHOVGKGRFATBBV-HGVSUQJHSA-N. The full InChI is InChI=1S/C16H30N2O2.C3H8.C2H4O2/c1-10(2)14(19)17-13(16(5,6)7)15(20)18-9-11(3)8-12(18)4;1-3-2;1-4-2-3/h10-13H,8-9H2,1-7H3,(H,17,19);3H2,1-2H3;2H,1H3/t11-,12?,13-;;/m1../s1.
What are the key properties of N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane?
N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane has a molecular weight of 386.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane is sourced from PubChem (CID 165393780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).