(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H21ClN4O3 — CID 69232827

IUPAC(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESN#CC1CCCN1C(=O)CNC1C2CN(C(=O)Oc3ccc(Cl)cc3)CC21
InChIInChI=1S/C19H21ClN4O3/c20-12-3-5-14(6-4-12)27-19(26)23-10-15-16(11-23)18(15)22-9-17(25)24-7-1-2-13(24)8-21/h3-6,13,15-16,18,22H,1-2,7,9-11H2
InChIKeyCGRWGUYHKZEYAK-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.87
Rot. Bonds4

About (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 69232827) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID69232827
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESN#CC1CCCN1C(=O)CNC1C2CN(C(=O)Oc3ccc(Cl)cc3)CC21
InChIInChI=1S/C19H21ClN4O3/c20-12-3-5-14(6-4-12)27-19(26)23-10-15-16(11-23)18(15)22-9-17(25)24-7-1-2-13(24)8-21/h3-6,13,15-16,18,22H,1-2,7,9-11H2
InChIKeyCGRWGUYHKZEYAK-UHFFFAOYSA-N
XLogP1.87
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 69232827) is (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is N#CC1CCCN1C(=O)CNC1C2CN(C(=O)Oc3ccc(Cl)cc3)CC21.
What is the InChIKey of (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is CGRWGUYHKZEYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-12-3-5-14(6-4-12)27-19(26)23-10-15-16(11-23)18(15)22-9-17(25)24-7-1-2-13(24)8-21/h3-6,13,15-16,18,22H,1-2,7,9-11H2.
What are the key properties of (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 388.86 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 69232827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).