benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate

C16H25NO3 — CID 123691053

IUPACbenzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCNC(C(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-12(20-16(2,3)4)14(17-5)15(18)19-11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3
InChIKeyFCDKSDBWMQYBBF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.52
Rot. Bonds6

About benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate

benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 123691053) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namebenzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID123691053
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namebenzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCNC(C(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-12(20-16(2,3)4)14(17-5)15(18)19-11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3
InChIKeyFCDKSDBWMQYBBF-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-(dimethylsilylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 173345881
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate
CID 158343233
[(2R,3S)-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl] 2-propylpentanoate
CID 58732204
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 123691053) is benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate is CNC(C(=O)OCc1ccccc1)C(C)OC(C)(C)C.
What is the InChIKey of benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is FCDKSDBWMQYBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(20-16(2,3)4)14(17-5)15(18)19-11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3.
What are the key properties of benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 123691053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).