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

C17H20N2O4 — CID 2762166

IUPAC(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13(14(10-19)15(20)21)12-6-4-11(8-18)5-7-12/h4-7,13-14H,9-10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyFXCGBFMJOLRFEI-UONOGXRCSA-N
MW316.36 g/mol
LogP2.59
Rot. Bonds2

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

(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 2762166) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID2762166
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13(14(10-19)15(20)21)12-6-4-11(8-18)5-7-12/h4-7,13-14H,9-10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyFXCGBFMJOLRFEI-UONOGXRCSA-N
XLogP2.59
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 2762166) is (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-cyanophenyl)-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(C#N)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FXCGBFMJOLRFEI-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13(14(10-19)15(20)21)12-6-4-11(8-18)5-7-12/h4-7,13-14H,9-10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2762166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).