(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H24N2O3 — CID 114085867

IUPAC(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(C)CN(C)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-5-9(2)6-14(4)13(18)15-7-10(3)11(8-15)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)/t9?,10-,11-/m1/s1
InChIKeyAAJSGXVHBBQZKE-FHZGLPGMSA-N
MW256.35 g/mol
LogP1.74
Rot. Bonds4

About (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 114085867) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID114085867
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(C)CN(C)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-5-9(2)6-14(4)13(18)15-7-10(3)11(8-15)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)/t9?,10-,11-/m1/s1
InChIKeyAAJSGXVHBBQZKE-FHZGLPGMSA-N
XLogP1.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-hydroxypropyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721507
(3S,4S)-4-methyl-1-[methyl(3-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085888
1-[2-hydroxyethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719728
(3S,4S)-4-methyl-1-[methyl(4-methylpentan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085905
1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719541
(3S,4S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085926
4-methyl-1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63719717
1-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720389
1-[cyclohexylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721123
1-[2-hydroxyethyl(pentan-3-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719575
4-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721852
1-[2-methoxypropyl(methyl)carbamoyl]-3-methylpiperidine-4-carboxylic acid
CID 112754583

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 114085867) is (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid is CCC(C)CN(C)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AAJSGXVHBBQZKE-FHZGLPGMSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-9(2)6-14(4)13(18)15-7-10(3)11(8-15)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).