1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one

C12H21NO3 — CID 90243965

IUPAC1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESC=C(O)[C@@H]1CCCN1C(=O)C(CO)C(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)10(7-14)12(16)13-6-4-5-11(13)9(3)15/h8,10-11,14-15H,3-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyGQYAWRGECVEPCI-DTIOYNMSSA-N
MW227.30 g/mol
LogP1.31
Rot. Bonds4

About 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one

1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one (PubChem CID 90243965) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one
PubChem CID90243965
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESC=C(O)[C@@H]1CCCN1C(=O)C(CO)C(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)10(7-14)12(16)13-6-4-5-11(13)9(3)15/h8,10-11,14-15H,3-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyGQYAWRGECVEPCI-DTIOYNMSSA-N
XLogP1.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 65227126
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
1-[2-(aminomethyl)-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 120606534
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118709853
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one?
The IUPAC name of 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one (CID 90243965) is 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one is C=C(O)[C@@H]1CCCN1C(=O)C(CO)C(C)C.
What is the InChIKey of 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one?
The InChIKey is GQYAWRGECVEPCI-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)10(7-14)12(16)13-6-4-5-11(13)9(3)15/h8,10-11,14-15H,3-7H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one?
1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one has a molecular weight of 227.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-(hydroxymethyl)-3-methylbutan-1-one is sourced from PubChem (CID 90243965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).