(3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C16H19F2NO4 — CID 155906078

IUPAC(3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H19F2NO4/c1-16(2,3)23-15(22)19-7-10(11(8-19)14(20)21)9-4-5-12(17)13(18)6-9/h4-6,10-11H,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyKZLXOOACMWCQLA-MNOVXSKESA-N
MW327.33 g/mol
LogP3.00
Rot. Bonds2

About (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 155906078) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID155906078
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H19F2NO4/c1-16(2,3)23-15(22)19-7-10(11(8-19)14(20)21)9-4-5-12(17)13(18)6-9/h4-6,10-11H,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyKZLXOOACMWCQLA-MNOVXSKESA-N
XLogP3.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 155906078) is (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KZLXOOACMWCQLA-MNOVXSKESA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(22)19-7-10(11(8-19)14(20)21)9-4-5-12(17)13(18)6-9/h4-6,10-11H,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155906078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).