1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C12H22N2O3 — CID 63719541

IUPAC1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCN(C(=O)N1CC(C)C(C(=O)O)C1)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-14(8(2)3)12(17)13-6-9(4)10(7-13)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyQSWNHBPASHSUNS-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.49
Rot. Bonds3

About 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63719541) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63719541
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCN(C(=O)N1CC(C)C(C(=O)O)C1)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-14(8(2)3)12(17)13-6-9(4)10(7-13)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyQSWNHBPASHSUNS-UHFFFAOYSA-N
XLogP1.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719573
1-[2-hydroxyethyl(pentan-3-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719575
1-[2-hydroxypropyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721507
(3S,4S)-4-methyl-1-[methyl(4-methylpentan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085905
(3S,4S)-4-methyl-1-[methyl(3-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085888
(3S,4S)-4-methyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085867
1-[2-hydroxyethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719728
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 79181857
4-methyl-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 63720854
1-[2-methoxyethyl(2-methylpropyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720596
cis-(1S,2R)-2-[ethyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93311627
1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720392

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63719541) is 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CCN(C(=O)N1CC(C)C(C(=O)O)C1)C(C)C.
What is the InChIKey of 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QSWNHBPASHSUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-14(8(2)3)12(17)13-6-9(4)10(7-13)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).