1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid

C10H17NO3 — CID 4777960

IUPAC1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C10H17NO3/c1-7(2)3-4-11-6-8(10(13)14)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeySPCHGSSOWADNDH-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.97
Rot. Bonds4

About 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 4777960) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID4777960
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C10H17NO3/c1-7(2)3-4-11-6-8(10(13)14)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeySPCHGSSOWADNDH-UHFFFAOYSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid (CID 4777960) is 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid is CC(C)CCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SPCHGSSOWADNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)3-4-11-6-8(10(13)14)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4777960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).