ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate

C16H25NO3 — CID 102303294

IUPACethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C[C@@H](N[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-4-20-16(19)10-14(12(2)3)17-15(11-18)13-8-6-5-7-9-13/h5-9,12,14-15,17-18H,4,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyWXLGPWWZAXRQDM-CABCVRRESA-N
MW279.38 g/mol
LogP2.29
Rot. Bonds8

About ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate

ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate (PubChem CID 102303294) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate
PubChem CID102303294
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C[C@@H](N[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-4-20-16(19)10-14(12(2)3)17-15(11-18)13-8-6-5-7-9-13/h5-9,12,14-15,17-18H,4,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyWXLGPWWZAXRQDM-CABCVRRESA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(benzhydrylamino)-4-methylpentanoate
CID 23067229
ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate
CID 102303295
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate
CID 11267208
ethyl 2-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-phenylacetate
CID 103950866
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
(2S)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-3-methylbutan-1-ol
CID 101092421
ethyl 2-(1-phenylpropylamino)acetate
CID 60811471
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(2S)-2-[(2-methyl-1-phenylpropyl)amino]-2-phenylethanol
CID 107862261

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate (CID 102303294) is ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate is CCOC(=O)C[C@@H](N[C@@H](CO)c1ccccc1)C(C)C.
What is the InChIKey of ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate?
The InChIKey is WXLGPWWZAXRQDM-CABCVRRESA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-20-16(19)10-14(12(2)3)17-15(11-18)13-8-6-5-7-9-13/h5-9,12,14-15,17-18H,4,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate?
ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 102303294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).