tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate

C15H23NO2 — CID 81361338

IUPACtert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
SMILESCc1cccc([C@H](C)NCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-11-7-6-8-13(9-11)12(2)16-10-14(17)18-15(3,4)5/h6-9,12,16H,10H2,1-5H3/t12-/m0/s1
InChIKeyDVFLLUILJATSFX-LBPRGKRZSA-N
MW249.35 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate

tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate (PubChem CID 81361338) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
PubChem CID81361338
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
SMILESCc1cccc([C@H](C)NCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-11-7-6-8-13(9-11)12(2)16-10-14(17)18-15(3,4)5/h6-9,12,16H,10H2,1-5H3/t12-/m0/s1
InChIKeyDVFLLUILJATSFX-LBPRGKRZSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
CID 107253277
tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
N,N-dimethyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81361311
tert-butyl 2-[1-(2-methoxy-4-methylphenyl)ethylamino]acetate
CID 81463582
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
tert-butyl N-[1-[[1-(3-methylphenyl)ethylamino]methyl]cyclobutyl]carbamate
CID 107243282
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
N-(4-methylphenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81367523
N-methyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]-N-propan-2-ylacetamide
CID 81360695
(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid
CID 103258616
2-methylidene-N-[(1R)-1-(3-methylphenyl)ethyl]butan-1-amine
CID 81361301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate (CID 81361338) is tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate is Cc1cccc([C@H](C)NCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate?
The InChIKey is DVFLLUILJATSFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-7-6-8-13(9-11)12(2)16-10-14(17)18-15(3,4)5/h6-9,12,16H,10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate?
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate has a molecular weight of 249.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate is sourced from PubChem (CID 81361338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).