tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate

C19H23N5O2 — CID 168543800

IUPACtert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(NC=C(C#N)C#N)cc2)C1
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-9-8-17(13-24)23-16-6-4-15(5-7-16)22-12-14(10-20)11-21/h4-7,12,17,22-23H,8-9,13H2,1-3H3
InChIKeyBRCXPYZDSPEFTR-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate (PubChem CID 168543800) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
PubChem CID168543800
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(NC=C(C#N)C#N)cc2)C1
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-9-8-17(13-24)23-16-6-4-15(5-7-16)22-12-14(10-20)11-21/h4-7,12,17,22-23H,8-9,13H2,1-3H3
InChIKeyBRCXPYZDSPEFTR-UHFFFAOYSA-N
XLogP3.45
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate (CID 168543800) is tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(NC=C(C#N)C#N)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate?
The InChIKey is BRCXPYZDSPEFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-9-8-17(13-24)23-16-6-4-15(5-7-16)22-12-14(10-20)11-21/h4-7,12,17,22-23H,8-9,13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168543800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).