butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

C16H34N2O2 — CID 143355463

IUPACbutane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCC.C[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)C.[H][H]
InChIInChI=1S/C12H22N2O2.C4H10.H2/c1-8(12(2,3)4)11(16)14-7-5-6-9(14)10(13)15;1-3-4-2;/h8-9H,5-7H2,1-4H3,(H2,13,15);3-4H2,1-2H3;1H/t8-,9+;;/m1../s1
InChIKeyIVHJQKQHVKMZJQ-BPRGXCPLSA-N
MW286.46 g/mol
LogP3.20
Rot. Bonds3

About butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143355463) has the molecular formula C16H34N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Namebutane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143355463
Molecular FormulaC16H34N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Namebutane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCC.C[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)C.[H][H]
InChIInChI=1S/C12H22N2O2.C4H10.H2/c1-8(12(2,3)4)11(16)14-7-5-6-9(14)10(13)15;1-3-4-2;/h8-9H,5-7H2,1-4H3,(H2,13,15);3-4H2,1-2H3;1H/t8-,9+;;/m1../s1
InChIKeyIVHJQKQHVKMZJQ-BPRGXCPLSA-N
XLogP3.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
ethyl 2-(2-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537911
(2S)-1-[(2S)-2-tert-butyl-5-methyl-4-oxoheptanoyl]pyrrolidine-2-carboxamide
CID 167404690
(2S)-1-butanoylpyrrolidine-2-carboxamide;molecular hydrogen
CID 142833543
1-(2-amino-3,3-dimethylbutanoyl)piperidine-2-carboxamide
CID 76894481
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227
1-(3-methyl-2-sulfanylbutanoyl)piperidine-2-carboxamide
CID 107026089
hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143786485
(2S)-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide
CID 70564093
(2S)-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
CID 173098418

Frequently Asked Questions

What is the IUPAC name of butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143355463) is butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is CCCC.C[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)C.[H][H].
What is the InChIKey of butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is IVHJQKQHVKMZJQ-BPRGXCPLSA-N. The full InChI is InChI=1S/C12H22N2O2.C4H10.H2/c1-8(12(2,3)4)11(16)14-7-5-6-9(14)10(13)15;1-3-4-2;/h8-9H,5-7H2,1-4H3,(H2,13,15);3-4H2,1-2H3;1H/t8-,9+;;/m1../s1.
What are the key properties of butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?
butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 286.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143355463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).