tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C17H23ClN2O2 — CID 134229326

IUPACtert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CC(c2ccc(Cl)c(N)c2)=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23ClN2O2/c1-11-7-13(12-5-6-14(18)15(19)8-12)10-20(9-11)16(21)22-17(2,3)4/h5-6,8,10-11H,7,9,19H2,1-4H3/t11-/m1/s1
InChIKeyCUUFFWUFTCKHPT-LLVKDONJSA-N
MW322.84 g/mol
LogP4.54
Rot. Bonds1

About tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134229326) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID134229326
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Nametert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CC(c2ccc(Cl)c(N)c2)=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23ClN2O2/c1-11-7-13(12-5-6-14(18)15(19)8-12)10-20(9-11)16(21)22-17(2,3)4/h5-6,8,10-11H,7,9,19H2,1-4H3/t11-/m1/s1
InChIKeyCUUFFWUFTCKHPT-LLVKDONJSA-N
XLogP4.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl (Z)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 125497128
tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 89460146
tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 70166665
tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 134229326) is tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CC(c2ccc(Cl)c(N)c2)=CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CUUFFWUFTCKHPT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-11-7-13(12-5-6-14(18)15(19)8-12)10-20(9-11)16(21)22-17(2,3)4/h5-6,8,10-11H,7,9,19H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 322.84 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134229326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).