(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate

C9H14NO3- — CID 7711163

IUPAC(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C[C@@H](C(=O)[O-])CC1=O
InChIInChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyLLPSQGIRADJCIU-ZETCQYMHSA-M
MW184.21 g/mol
LogP-0.62
Rot. Bonds4

About (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate

(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 7711163) has the molecular formula C9H14NO3- and a molecular weight of 184.21 g/mol. Its IUPAC name is (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
PubChem CID7711163
Molecular FormulaC9H14NO3-
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C[C@@H](C(=O)[O-])CC1=O
InChIInChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyLLPSQGIRADJCIU-ZETCQYMHSA-M
XLogP-0.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 1-butyl-5-oxopyrrolidine-3-carboxylate
CID 23662544
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
(3S)-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7045753
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7061674
N,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
(4R)-1-butyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9398589
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate (CID 7711163) is (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate is CCCCN1C[C@@H](C(=O)[O-])CC1=O.
What is the InChIKey of (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LLPSQGIRADJCIU-ZETCQYMHSA-M. The full InChI is InChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)/p-1/t7-/m0/s1.
What are the key properties of (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate?
(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 184.21 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7711163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).