tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate

C19H31NO4 — CID 99781125

IUPACtert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate
SMILESCOCCOc1ccc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C19H31NO4/c1-14(2)17(18(21)24-19(3,4)5)20-13-15-7-9-16(10-8-15)23-12-11-22-6/h7-10,14,17,20H,11-13H2,1-6H3/t17-/m1/s1
InChIKeyMUGBGSGWLPXREP-QGZVFWFLSA-N
MW337.46 g/mol
LogP3.17
Rot. Bonds9

About tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate

tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate (PubChem CID 99781125) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate
PubChem CID99781125
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate
SMILESCOCCOc1ccc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C19H31NO4/c1-14(2)17(18(21)24-19(3,4)5)20-13-15-7-9-16(10-8-15)23-12-11-22-6/h7-10,14,17,20H,11-13H2,1-6H3/t17-/m1/s1
InChIKeyMUGBGSGWLPXREP-QGZVFWFLSA-N
XLogP3.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate
CID 75449922
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
2-amino-3-methoxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]propanamide
CID 120985903
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
(2S)-2-amino-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-methylpentanamide
CID 119723292
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate (CID 99781125) is tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate is COCCOc1ccc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate?
The InChIKey is MUGBGSGWLPXREP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31NO4/c1-14(2)17(18(21)24-19(3,4)5)20-13-15-7-9-16(10-8-15)23-12-11-22-6/h7-10,14,17,20H,11-13H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate?
tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate has a molecular weight of 337.46 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 99781125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).