(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C13H23FN2O4 — CID 126623127

IUPAC(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23FN2O4/c1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18/h9H,6-8H2,1-5H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyASMLFQXYYYPBFE-ZANVPECISA-N
MW290.34 g/mol
LogP1.35
Rot. Bonds3

About (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 126623127) has the molecular formula C13H23FN2O4 and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID126623127
Molecular FormulaC13H23FN2O4
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23FN2O4/c1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18/h9H,6-8H2,1-5H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyASMLFQXYYYPBFE-ZANVPECISA-N
XLogP1.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126670857
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 126623127) is (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ASMLFQXYYYPBFE-ZANVPECISA-N. The full InChI is InChI=1S/C13H23FN2O4/c1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18/h9H,6-8H2,1-5H3,(H,17,18)/t9-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126623127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).