tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate

C16H25NO3 — CID 94133636

IUPACtert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
SMILESCOc1ccc(CNC[C@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-12(15(18)20-16(2,3)4)10-17-11-13-6-8-14(19-5)9-7-13/h6-9,12,17H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyUAMUFQAHVFIHJJ-LBPRGKRZSA-N
MW279.38 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate

tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 94133636) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
PubChem CID94133636
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
SMILESCOc1ccc(CNC[C@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-12(15(18)20-16(2,3)4)10-17-11-13-6-8-14(19-5)9-7-13/h6-9,12,17H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyUAMUFQAHVFIHJJ-LBPRGKRZSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87243674
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
1-[(4-methoxyphenyl)methylamino]propan-2-yl 2-methylpropanoate
CID 82533366
2-hydroxy-3-[(4-methoxyphenyl)methylamino]propanamide
CID 106170843
tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
N-[(4-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 43201033
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate (CID 94133636) is tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate is COc1ccc(CNC[C@H](C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is UAMUFQAHVFIHJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(15(18)20-16(2,3)4)10-17-11-13-6-8-14(19-5)9-7-13/h6-9,12,17H,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate?
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 279.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 94133636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).