methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate

C16H25NO4 — CID 102080862

IUPACmethyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC)[C@@H](CCOCc1ccccc1)OC
InChIInChI=1S/C16H25NO4/c1-4-14(17-16(18)20-3)15(19-2)10-11-21-12-13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3,(H,17,18)/t14-,15+/m0/s1
InChIKeyRQLCBXWEFKVGMR-LSDHHAIUSA-N
MW295.38 g/mol
LogP2.74
Rot. Bonds9

About methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate

methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate (PubChem CID 102080862) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate
PubChem CID102080862
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC)[C@@H](CCOCc1ccccc1)OC
InChIInChI=1S/C16H25NO4/c1-4-14(17-16(18)20-3)15(19-2)10-11-21-12-13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3,(H,17,18)/t14-,15+/m0/s1
InChIKeyRQLCBXWEFKVGMR-LSDHHAIUSA-N
XLogP2.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol
CID 53248568
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate (CID 102080862) is methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate is CC[C@H](NC(=O)OC)[C@@H](CCOCc1ccccc1)OC.
What is the InChIKey of methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate?
The InChIKey is RQLCBXWEFKVGMR-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-14(17-16(18)20-3)15(19-2)10-11-21-12-13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3,(H,17,18)/t14-,15+/m0/s1.
What are the key properties of methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate?
methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate is sourced from PubChem (CID 102080862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).