(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid

C14H25NO4 — CID 158547566

IUPAC(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid
SMILESCOCCC(=O)C[C@@H]1CC(C(=O)O)N(C(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-14(2,3)15-9-10(8-12(15)13(17)18)7-11(16)5-6-19-4/h10,12H,5-9H2,1-4H3,(H,17,18)/t10-,12?/m1/s1
InChIKeyHPHRMVVBMRHENM-RWANSRKNSA-N
MW271.36 g/mol
LogP1.56
Rot. Bonds6

About (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid

(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 158547566) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid
PubChem CID158547566
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid
SMILESCOCCC(=O)C[C@@H]1CC(C(=O)O)N(C(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-14(2,3)15-9-10(8-12(15)13(17)18)7-11(16)5-6-19-4/h10,12H,5-9H2,1-4H3,(H,17,18)/t10-,12?/m1/s1
InChIKeyHPHRMVVBMRHENM-RWANSRKNSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methoxyethyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 18446316
1-(3-Methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 18721935
1-(2-Hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 21076003
(2R,3R,5R)-5-acetyl-3-ethyl-1-methylpyrrolidine-2-carboxylic acid
CID 60128282
1-[1-(3,4-Dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid
CID 68626634
(2S)-1-[1-(3,4-dioxocyclohexyl)butyl]pyrrolidine-2-carboxylic acid
CID 68696765
1-[1-(3,4-Dioxocyclohexyl)ethyl]pyrrolidine-2-carboxylic acid
CID 69875526
2-Formyl-1-(2-oxooctyl)pyrrolidine-2-carboxylic acid
CID 88347500
methyl (4S)-1-tert-butyl-4-(4-hydroxy-2-oxobutyl)pyrrolidine-2-carboxylate
CID 148272429
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 157521555
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 160645966
1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 161130023

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid (CID 158547566) is (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid is COCCC(=O)C[C@@H]1CC(C(=O)O)N(C(C)(C)C)C1.
What is the InChIKey of (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HPHRMVVBMRHENM-RWANSRKNSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)15-9-10(8-12(15)13(17)18)7-11(16)5-6-19-4/h10,12H,5-9H2,1-4H3,(H,17,18)/t10-,12?/m1/s1.
What are the key properties of (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid?
(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158547566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).