(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid

C38H42IN5O6 — CID 161117775

IUPAC(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CN2CCC[C@H]2C(=O)O)cc1.N#Cc1cccc(CN2CCC[C@H]2C(=O)O)c1.O=C(O)[C@@H]1CCCN1Cc1ccc(I)cc1
InChIInChI=1S/2C13H14N2O2.C12H14INO2/c14-8-10-3-1-4-11(7-10)9-15-6-2-5-12(15)13(16)17;14-8-10-3-5-11(6-4-10)9-15-7-1-2-12(15)13(16)17;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1,3-4,7,12H,2,5-6,9H2,(H,16,17);3-6,12H,1-2,7,9H2,(H,16,17);3-6,11H,1-2,7-8H2,(H,15,16)/t2*12-;11-/m000/s1
InChIKeyUKNVHKRFSVIRFG-PJPAYOKOSA-N
MW791.69 g/mol
LogP5.55
Rot. Bonds9

About (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 161117775) has the molecular formula C38H42IN5O6 and a molecular weight of 791.69 g/mol. Its IUPAC name is (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID161117775
Molecular FormulaC38H42IN5O6
Molecular Weight791.69 g/mol
Exact Mass791.22
IUPAC Name(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CN2CCC[C@H]2C(=O)O)cc1.N#Cc1cccc(CN2CCC[C@H]2C(=O)O)c1.O=C(O)[C@@H]1CCCN1Cc1ccc(I)cc1
InChIInChI=1S/2C13H14N2O2.C12H14INO2/c14-8-10-3-1-4-11(7-10)9-15-6-2-5-12(15)13(16)17;14-8-10-3-5-11(6-4-10)9-15-7-1-2-12(15)13(16)17;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1,3-4,7,12H,2,5-6,9H2,(H,16,17);3-6,12H,1-2,7,9H2,(H,16,17);3-6,11H,1-2,7-8H2,(H,15,16)/t2*12-;11-/m000/s1
InChIKeyUKNVHKRFSVIRFG-PJPAYOKOSA-N
XLogP5.55
TPSA169.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.69
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
(2S)-1-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 38774108
(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910755
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 161117775) is (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid is N#Cc1ccc(CN2CCC[C@H]2C(=O)O)cc1.N#Cc1cccc(CN2CCC[C@H]2C(=O)O)c1.O=C(O)[C@@H]1CCCN1Cc1ccc(I)cc1.
What is the InChIKey of (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UKNVHKRFSVIRFG-PJPAYOKOSA-N. The full InChI is InChI=1S/2C13H14N2O2.C12H14INO2/c14-8-10-3-1-4-11(7-10)9-15-6-2-5-12(15)13(16)17;14-8-10-3-5-11(6-4-10)9-15-7-1-2-12(15)13(16)17;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1,3-4,7,12H,2,5-6,9H2,(H,16,17);3-6,12H,1-2,7,9H2,(H,16,17);3-6,11H,1-2,7-8H2,(H,15,16)/t2*12-;11-/m000/s1.
What are the key properties of (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 791.69 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161117775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).