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

C13H24N2O4 — CID 63719573

IUPAC1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N(CCCO)C(C)C)CC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)15(5-4-6-16)13(19)14-7-10(3)11(8-14)12(17)18/h9-11,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyFLTAVAPYHSJFPF-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.85
Rot. Bonds5

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

1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63719573) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63719573
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N(CCCO)C(C)C)CC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)15(5-4-6-16)13(19)14-7-10(3)11(8-14)12(17)18/h9-11,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyFLTAVAPYHSJFPF-UHFFFAOYSA-N
XLogP0.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719541
1-[2-hydroxyethyl(pentan-3-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719575
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
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 54998929
(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278237
(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278238
(3S,4S)-4-methyl-1-[methyl(3-methylbutyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114085888
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782227
1-[2-hydroxypropyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721507
cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93469209
6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54916898

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63719573) is 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)N(CCCO)C(C)C)CC1C(=O)O.
What is the InChIKey of 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FLTAVAPYHSJFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)15(5-4-6-16)13(19)14-7-10(3)11(8-14)12(17)18/h9-11,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).