[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H31NO6 — CID 102120940

IUPAC[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)O[C@H]1CCCC(CCOCc2ccccc2)C1=O
InChIInChI=1S/C22H31NO6/c1-22(2,3)29-21(26)23-14-19(24)28-18-11-7-10-17(20(18)25)12-13-27-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,7,10-15H2,1-3H3,(H,23,26)/t17?,18-/m0/s1
InChIKeyNPSIFXDAVRFVDI-ZVAWYAOSSA-N
MW405.49 g/mol
LogP3.40
Rot. Bonds8

About [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102120940) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102120940
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)O[C@H]1CCCC(CCOCc2ccccc2)C1=O
InChIInChI=1S/C22H31NO6/c1-22(2,3)29-21(26)23-14-19(24)28-18-11-7-10-17(20(18)25)12-13-27-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,7,10-15H2,1-3H3,(H,23,26)/t17?,18-/m0/s1
InChIKeyNPSIFXDAVRFVDI-ZVAWYAOSSA-N
XLogP3.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
tert-butyl N-[(2R,3R)-2-(2-phenylmethoxyethyl)oxolan-3-yl]carbamate;ethane
CID 143391209
[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 134883078
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
CID 130537205
tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
CID 140644876
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102120940) is [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)O[C@H]1CCCC(CCOCc2ccccc2)C1=O.
What is the InChIKey of [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NPSIFXDAVRFVDI-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H31NO6/c1-22(2,3)29-21(26)23-14-19(24)28-18-11-7-10-17(20(18)25)12-13-27-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,7,10-15H2,1-3H3,(H,23,26)/t17?,18-/m0/s1.
What are the key properties of [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 405.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102120940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).