(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid

C14H25NO3 — CID 120952384

IUPAC(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCCC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO3/c1-10-8-15(9-11(10)13(17)18)12(16)6-5-7-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyREYQCEQBBNYILH-GHMZBOCLSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds4

About (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952384) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952384
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCCC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO3/c1-10-8-15(9-11(10)13(17)18)12(16)6-5-7-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyREYQCEQBBNYILH-GHMZBOCLSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953561
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
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
(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
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984219
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
4-methyl-1-(2-piperidin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63719518

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952384) is (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCCC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is REYQCEQBBNYILH-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10-8-15(9-11(10)13(17)18)12(16)6-5-7-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).