tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate

C16H22ClNO2 — CID 129411156

IUPACtert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate
SMILESCC(C)(C)OC(=O)C[C@H](c1ccc(Cl)c(N)c1)C1CC1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)20-15(19)9-12(10-4-5-10)11-6-7-13(17)14(18)8-11/h6-8,10,12H,4-5,9,18H2,1-3H3/t12-/m0/s1
InChIKeyGNOBKQQGLNNTQT-LBPRGKRZSA-N
MW295.81 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate

tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate (PubChem CID 129411156) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate
PubChem CID129411156
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nametert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate
SMILESCC(C)(C)OC(=O)C[C@H](c1ccc(Cl)c(N)c1)C1CC1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)20-15(19)9-12(10-4-5-10)11-6-7-13(17)14(18)8-11/h6-8,10,12H,4-5,9,18H2,1-3H3/t12-/m0/s1
InChIKeyGNOBKQQGLNNTQT-LBPRGKRZSA-N
XLogP4.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate?
The IUPAC name of tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate (CID 129411156) is tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate.
What is the SMILES notation for tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate?
The canonical SMILES for tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate is CC(C)(C)OC(=O)C[C@H](c1ccc(Cl)c(N)c1)C1CC1.
What is the InChIKey of tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate?
The InChIKey is GNOBKQQGLNNTQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2,3)20-15(19)9-12(10-4-5-10)11-6-7-13(17)14(18)8-11/h6-8,10,12H,4-5,9,18H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate?
tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate has a molecular weight of 295.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate is sourced from PubChem (CID 129411156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).