(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C21H24ClN3O2 — CID 10000190

IUPAC(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-8-9-18(13-23)25(17)21(26)14-24-16-6-10-19(11-7-16)27-20-5-3-4-15(22)12-20/h1,3-5,12,16-19,24H,6-11,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyVHMIVWWFZOJFGI-YBXZHIRMSA-N
MW385.90 g/mol
LogP3.14
Rot. Bonds5

About (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10000190) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10000190
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-8-9-18(13-23)25(17)21(26)14-24-16-6-10-19(11-7-16)27-20-5-3-4-15(22)12-20/h1,3-5,12,16-19,24H,6-11,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyVHMIVWWFZOJFGI-YBXZHIRMSA-N
XLogP3.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{2-[4-(4-Chloro-phenoxy)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11024849
(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10249382
(2S,5R)-5-ethynyl-1-[2-[[4-(3-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10385288
(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11743684
(2S)-5-ethynyl-1-[2-[[4-(3-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 88001130
(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11774901
(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10252094
(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10362182
(2S,5R)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10407772
(2S,5R)-1-[2-[[4-(3-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10410415
2-(3-chlorophenoxy)-N-(2-pyrrolidin-1-ylcyclohexyl)propanamide
CID 57159024
(2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87137045

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10000190) is (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cccc(Cl)c2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is VHMIVWWFZOJFGI-YBXZHIRMSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-17-8-9-18(13-23)25(17)21(26)14-24-16-6-10-19(11-7-16)27-20-5-3-4-15(22)12-20/h1,3-5,12,16-19,24H,6-11,14H2/t16?,17-,18-,19?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10000190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).