tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate

C15H20ClN3O2 — CID 59516153

IUPACtert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CN)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)7-12(9-18)19-11-5-4-10(8-17)13(16)6-11/h4-6,12,19H,7,9,18H2,1-3H3/t12-/m0/s1
InChIKeyAURSRFPOYURXIY-LBPRGKRZSA-N
MW309.80 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate

tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate (PubChem CID 59516153) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate
PubChem CID59516153
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Nametert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CN)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)7-12(9-18)19-11-5-4-10(8-17)13(16)6-11/h4-6,12,19H,7,9,18H2,1-3H3/t12-/m0/s1
InChIKeyAURSRFPOYURXIY-LBPRGKRZSA-N
XLogP2.68
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-4-[[4-(dimethylamino)oxan-4-yl]methylamino]benzonitrile
CID 72014654
4-[(R)-2-(3-chloro-4-trifluoromethyl-phenylamino)-propylamino]-butyric acid tert-butyl ester
CID 67074165
Tert-butyl 4-[2-[3-chloro-4-(trifluoromethyl)anilino]propylamino]butanoate
CID 67074166
3-(3-Chloro-4-trifluoromethyl-phenylamino)-propionic acid tert-butyl ester
CID 67074412
2-[(3-Chloro-4-cyanoanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 113792219
2-Methylpropyl 2-(3-chloro-4-cyanoanilino)propanoate
CID 9795715
1,1-dimethylethyl (3S)-3-[(3-chloro-4-cyanophenyl)amino]-1-pyrrolidinecarboxylate
CID 44203107
n-(3-Chloro-4-cyanophenyl)alanine iso-butyl ester
CID 53791223
2-(3-Chloro-4-cyanoanilino)-3-methylbutanoic acid
CID 55154116
1,1-Dimethylethyl 2-[(3-chloro-4-cyanophenyl)(cyclopropylmethyl)amino]butanoate
CID 57633718
Ethyl 4-(3-chloro-2-methylanilino)butanoate
CID 58009500
2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile
CID 59516154

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate?
The IUPAC name of tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate (CID 59516153) is tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate.
What is the SMILES notation for tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate?
The canonical SMILES for tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate is CC(C)(C)OC(=O)C[C@@H](CN)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate?
The InChIKey is AURSRFPOYURXIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)7-12(9-18)19-11-5-4-10(8-17)13(16)6-11/h4-6,12,19H,7,9,18H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate?
tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate has a molecular weight of 309.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-amino-3-(3-chloro-4-cyanoanilino)butanoate is sourced from PubChem (CID 59516153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).