tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate

C18H27NO4 — CID 165468645

IUPACtert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-14(19-17(21)23-18(2,3)4)16(20)11-8-12-22-13-15-9-6-5-7-10-15/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyPDYYLILAFXBTMW-CQSZACIVSA-N
MW321.42 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate

tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate (PubChem CID 165468645) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
PubChem CID165468645
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-14(19-17(21)23-18(2,3)4)16(20)11-8-12-22-13-15-9-6-5-7-10-15/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyPDYYLILAFXBTMW-CQSZACIVSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.47
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

tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
(2S)-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165468105
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate (CID 165468645) is tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate?
The InChIKey is PDYYLILAFXBTMW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(19-17(21)23-18(2,3)4)16(20)11-8-12-22-13-15-9-6-5-7-10-15/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate?
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate is sourced from PubChem (CID 165468645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).