(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride

C13H29Cl2N3O — CID 119829033

IUPAC(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCCN1CCCC1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-5-16-8-6-7-10(16)9-15-12(17)11(14)13(2,3)4;;/h10-11H,5-9,14H2,1-4H3,(H,15,17);2*1H/t10?,11-;;/m1../s1
InChIKeyRMFLTMGRKCZLQQ-YIYGWLNYSA-N
MW314.30 g/mol
LogP1.80
Rot. Bonds4

About (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119829033) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119829033
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCCN1CCCC1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-5-16-8-6-7-10(16)9-15-12(17)11(14)13(2,3)4;;/h10-11H,5-9,14H2,1-4H3,(H,15,17);2*1H/t10?,11-;;/m1../s1
InChIKeyRMFLTMGRKCZLQQ-YIYGWLNYSA-N
XLogP1.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpentanamide
CID 61173867
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonylbutanamide
CID 24707630
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbutanamide
CID 79797670
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxypentanamide
CID 81080945
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methanethiol
CID 143677911
(2S)-2-amino-N-(cyclooctylmethyl)-3,3-dimethylbutanamide;hydrochloride
CID 119741871
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119952665
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 114995304
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 7320188
2,2,2-trifluoroethyl N-[(1-ethylpyrrolidin-2-yl)methyl]carbamate
CID 65173333
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 70678323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119829033) is (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride is CCN1CCCC1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is RMFLTMGRKCZLQQ-YIYGWLNYSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-5-16-8-6-7-10(16)9-15-12(17)11(14)13(2,3)4;;/h10-11H,5-9,14H2,1-4H3,(H,15,17);2*1H/t10?,11-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119829033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).