(2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one

C16H30N2O2 — CID 58344390

IUPAC(2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-5-6-7-9-12(17)15(20)18-11-8-10-13(18)14(19)16(2,3)4/h12-13H,5-11,17H2,1-4H3/t12-,13-/m0/s1
InChIKeyUFXAFYDGXADBLQ-STQMWFEESA-N
MW282.43 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one

(2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one (PubChem CID 58344390) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one
PubChem CID58344390
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-5-6-7-9-12(17)15(20)18-11-8-10-13(18)14(19)16(2,3)4/h12-13H,5-11,17H2,1-4H3/t12-,13-/m0/s1
InChIKeyUFXAFYDGXADBLQ-STQMWFEESA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one (CID 58344390) is (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one is CCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one?
The InChIKey is UFXAFYDGXADBLQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-6-7-9-12(17)15(20)18-11-8-10-13(18)14(19)16(2,3)4/h12-13H,5-11,17H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one?
(2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one has a molecular weight of 282.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 58344390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).