(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid

C13H23NO3 — CID 120953561

IUPAC(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H23NO3/c1-9-7-14(8-10(9)12(16)17)11(15)5-6-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyHFCQZAWBQKANEW-NXEZZACHSA-N
MW241.33 g/mol
LogP1.99
Rot. Bonds3

About (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953561) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953561
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H23NO3/c1-9-7-14(8-10(9)12(16)17)11(15)5-6-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyHFCQZAWBQKANEW-NXEZZACHSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylic acid
CID 112602165
1-(3-amino-3-methylbutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64678468
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
1-(3,5-dimethylpiperazin-1-yl)-4,4-dimethylpentan-1-one;hydrochloride
CID 119564749
(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid
CID 120953277
1-(5-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82688261
(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463
1-(2-fluoro-2-methylpropanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 130561860
1-(2-amino-2-methylpropanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720560
4,4-dimethyl-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 70915057
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984219

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120953561) is (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HFCQZAWBQKANEW-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-7-14(8-10(9)12(16)17)11(15)5-6-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).