(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride

C16H26ClN3O — CID 45265655

IUPAC(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)N1CCCN1Cc1ccccc1.Cl
InChIInChI=1S/C16H25N3O.ClH/c1-3-13(2)15(17)16(20)19-11-7-10-18(19)12-14-8-5-4-6-9-14;/h4-6,8-9,13,15H,3,7,10-12,17H2,1-2H3;1H/t13?,15-;/m0./s1
InChIKeyBZRFZKTWWNRDGZ-LDCKTULKSA-N
MW311.86 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride

(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride (PubChem CID 45265655) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride
PubChem CID45265655
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)N1CCCN1Cc1ccccc1.Cl
InChIInChI=1S/C16H25N3O.ClH/c1-3-13(2)15(17)16(20)19-11-7-10-18(19)12-14-8-5-4-6-9-14;/h4-6,8-9,13,15H,3,7,10-12,17H2,1-2H3;1H/t13?,15-;/m0./s1
InChIKeyBZRFZKTWWNRDGZ-LDCKTULKSA-N
XLogP2.43
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65926
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N-(Benzylcarbamoyl)-leucyl-methylazaalanine-nitrile
CID 50994058
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
L-valyl-L-proline benzylamide
CID 11645153
N-benzyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3239373
N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide
CID 3156713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride (CID 45265655) is (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride is CCC(C)[C@H](N)C(=O)N1CCCN1Cc1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride?
The InChIKey is BZRFZKTWWNRDGZ-LDCKTULKSA-N. The full InChI is InChI=1S/C16H25N3O.ClH/c1-3-13(2)15(17)16(20)19-11-7-10-18(19)12-14-8-5-4-6-9-14;/h4-6,8-9,13,15H,3,7,10-12,17H2,1-2H3;1H/t13?,15-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride has a molecular weight of 311.86 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 45265655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).