1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride

C11H21ClN2O4 — CID 168776357

IUPAC1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CC(O)CC1C(=O)O.Cl
InChIInChI=1S/C11H20N2O4.ClH/c1-11(2,3)8(12)9(15)13-5-6(14)4-7(13)10(16)17;/h6-8,14H,4-5,12H2,1-3H3,(H,16,17);1H/t6?,7?,8-;/m1./s1
InChIKeyFOIBBJYWXJMKDM-XJRLSETOSA-N
MW280.75 g/mol
LogP-0.17
Rot. Bonds2

About 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 168776357) has the molecular formula C11H21ClN2O4 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID168776357
Molecular FormulaC11H21ClN2O4
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Name1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CC(O)CC1C(=O)O.Cl
InChIInChI=1S/C11H20N2O4.ClH/c1-11(2,3)8(12)9(15)13-5-6(14)4-7(13)10(16)17;/h6-8,14H,4-5,12H2,1-3H3,(H,16,17);1H/t6?,7?,8-;/m1./s1
InChIKeyFOIBBJYWXJMKDM-XJRLSETOSA-N
XLogP-0.17
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175987353
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 104921851
(2S,4R)-1-(2-amino-3-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81088680
1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158430
(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714914
(2S,4R)-1-(3-amino-2-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106112905
(2S,4R)-1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64890910
(2S,4R)-1-(2-amino-4-methoxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55259781
(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 113353519

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride (CID 168776357) is 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CC(O)CC1C(=O)O.Cl.
What is the InChIKey of 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is FOIBBJYWXJMKDM-XJRLSETOSA-N. The full InChI is InChI=1S/C11H20N2O4.ClH/c1-11(2,3)8(12)9(15)13-5-6(14)4-7(13)10(16)17;/h6-8,14H,4-5,12H2,1-3H3,(H,16,17);1H/t6?,7?,8-;/m1./s1.
What are the key properties of 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride?
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 280.75 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 168776357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).