acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide

C19H37N3O3 — CID 142833404

IUPACacetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide
SMILESC#C.CCC(C)(C)C.CC[C@H](NC=O)C(=O)N1CCCC1C.NC=O
InChIInChI=1S/C10H18N2O2.C6H14.C2H2.CH3NO/c1-3-9(11-7-13)10(14)12-6-4-5-8(12)2;1-5-6(2,3)4;1-2;2-1-3/h7-9H,3-6H2,1-2H3,(H,11,13);5H2,1-4H3;1-2H;1H,(H2,2,3)/t8?,9-;;;/m0.../s1
InChIKeyKCXMAFYGUGAATI-VBWSOLROSA-N
MW355.52 g/mol
LogP2.32
Rot. Bonds4

About acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide

acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide (PubChem CID 142833404) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide.

Molecular Properties

Compound Nameacetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide
PubChem CID142833404
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Nameacetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide
SMILESC#C.CCC(C)(C)C.CC[C@H](NC=O)C(=O)N1CCCC1C.NC=O
InChIInChI=1S/C10H18N2O2.C6H14.C2H2.CH3NO/c1-3-9(11-7-13)10(14)12-6-4-5-8(12)2;1-5-6(2,3)4;1-2;2-1-3/h7-9H,3-6H2,1-2H3,(H,11,13);5H2,1-4H3;1-2H;1H,(H2,2,3)/t8?,9-;;;/m0.../s1
InChIKeyKCXMAFYGUGAATI-VBWSOLROSA-N
XLogP2.32
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide
CID 163300688
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
4-cyclobutyl-3-formamido-2-oxobutanamide;1-(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea;propane
CID 143105489
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
N-(2-aminoethyl)-2-(2-methylpyrrolidin-1-yl)-2-oxoacetamide
CID 60973782
2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 79801930
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2-[(2-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 61207647
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid
CID 143818405

Frequently Asked Questions

What is the IUPAC name of acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide?
The IUPAC name of acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide (CID 142833404) is acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide.
What is the SMILES notation for acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide?
The canonical SMILES for acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide is C#C.CCC(C)(C)C.CC[C@H](NC=O)C(=O)N1CCCC1C.NC=O.
What is the InChIKey of acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide?
The InChIKey is KCXMAFYGUGAATI-VBWSOLROSA-N. The full InChI is InChI=1S/C10H18N2O2.C6H14.C2H2.CH3NO/c1-3-9(11-7-13)10(14)12-6-4-5-8(12)2;1-5-6(2,3)4;1-2;2-1-3/h7-9H,3-6H2,1-2H3,(H,11,13);5H2,1-4H3;1-2H;1H,(H2,2,3)/t8?,9-;;;/m0.../s1.
What are the key properties of acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide?
acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide has a molecular weight of 355.52 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide is sourced from PubChem (CID 142833404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).