tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate

C20H31NO4 — CID 71614418

IUPACtert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](CCCC[C@@H]1CO1)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-20(2,3)25-19(22)21-13-17(11-7-8-12-18-15-24-18)23-14-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyVRIOXFORVYXCAG-ZWKOTPCHSA-N
MW349.47 g/mol
LogP4.06
Rot. Bonds10

About tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate

tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate (PubChem CID 71614418) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate
PubChem CID71614418
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](CCCC[C@@H]1CO1)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-20(2,3)25-19(22)21-13-17(11-7-8-12-18-15-24-18)23-14-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyVRIOXFORVYXCAG-ZWKOTPCHSA-N
XLogP4.06
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
tert-butyl N-[2-fluoro-2-(3-phenylmethoxyoxetan-3-yl)ethyl]carbamate
CID 162343051
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[(5S)-6-amino-3,3-dimethyl-5-phenylmethoxyhexyl]carbamate
CID 67087089
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382
tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate
CID 648722
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate (CID 71614418) is tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate is CC(C)(C)OC(=O)NC[C@H](CCCC[C@@H]1CO1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate?
The InChIKey is VRIOXFORVYXCAG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31NO4/c1-20(2,3)25-19(22)21-13-17(11-7-8-12-18-15-24-18)23-14-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,21,22)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate?
tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate has a molecular weight of 349.47 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate is sourced from PubChem (CID 71614418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).