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

C21H24ClN3O2 — CID 87137045

IUPAC(2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-9-10-18(14-23)25(17)20(26)15-24-21(11-4-3-5-12-21)27-19-8-6-7-16(22)13-19/h1,6-8,13,17-18,24H,3-5,9-12,15H2/t17-,18-/m0/s1
InChIKeyZFOSNVLLWBDQLK-ROUUACIJSA-N
MW385.90 g/mol
LogP3.49
Rot. Bonds5

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

(2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 87137045) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID87137045
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-9-10-18(14-23)25(17)20(26)15-24-21(11-4-3-5-12-21)27-19-8-6-7-16(22)13-19/h1,6-8,13,17-18,24H,3-5,9-12,15H2/t17-,18-/m0/s1
InChIKeyZFOSNVLLWBDQLK-ROUUACIJSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 87137045) is (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(Cl)c2)CCCCC1.
What is the InChIKey of (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is ZFOSNVLLWBDQLK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-17-9-10-18(14-23)25(17)20(26)15-24-21(11-4-3-5-12-21)27-19-8-6-7-16(22)13-19/h1,6-8,13,17-18,24H,3-5,9-12,15H2/t17-,18-/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 3.49, 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-[[1-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 87137045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).