(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C13H22N2O3 — CID 98539048

IUPAC(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)N2CCCC2(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9-7-14(8-10(9)11(16)17)12(18)15-6-4-5-13(15,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyYBFWCZGYHWAHQR-NXEZZACHSA-N
MW254.33 g/mol
LogP1.63
Rot. Bonds1

About (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98539048) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98539048
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)N2CCCC2(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9-7-14(8-10(9)11(16)17)12(18)15-6-4-5-13(15,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyYBFWCZGYHWAHQR-NXEZZACHSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-dimethylmorpholine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55230340
4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 55230911
4-methyl-1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 102744923
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920
(2S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63218947
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperazin-1-yl]acetic acid
CID 63218943
(2S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714485
1-(cyclobutanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721542
1-(4-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114679570
2-methyl-1-(3,4,5-trimethylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 114538735
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64815791
4-methyl-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 103500429

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 98539048) is (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)N2CCCC2(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YBFWCZGYHWAHQR-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-7-14(8-10(9)11(16)17)12(18)15-6-4-5-13(15,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98539048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).