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

C16H21F2NO4 — CID 143401928

IUPAC(3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2=C(F)C=C(F)CC2)C1
InChIInChI=1S/C16H21F2NO4/c1-16(2,3)23-15(22)19-7-11(12(8-19)14(20)21)10-5-4-9(17)6-13(10)18/h6,11-12H,4-5,7-8H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyVADXTBWCRSEMQO-NWDGAFQWSA-N
MW329.34 g/mol
LogP3.42
Rot. Bonds2

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

(3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 143401928) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID143401928
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name(3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2=C(F)C=C(F)CC2)C1
InChIInChI=1S/C16H21F2NO4/c1-16(2,3)23-15(22)19-7-11(12(8-19)14(20)21)10-5-4-9(17)6-13(10)18/h6,11-12H,4-5,7-8H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyVADXTBWCRSEMQO-NWDGAFQWSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 143401928) is (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C2=C(F)C=C(F)CC2)C1.
What is the InChIKey of (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VADXTBWCRSEMQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-16(2,3)23-15(22)19-7-11(12(8-19)14(20)21)10-5-4-9(17)6-13(10)18/h6,11-12H,4-5,7-8H2,1-3H3,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 143401928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).