6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C20H36FNO6 — CID 86678429

IUPAC6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCOC(=O)C(CCCF)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,25)/t14?,15-/m0/s1
InChIKeyOVBWPKWGENQSRF-LOACHALJSA-N
MW405.51 g/mol
LogP3.93
Rot. Bonds10

About 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 86678429) has the molecular formula C20H36FNO6 and a molecular weight of 405.51 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID86678429
Molecular FormulaC20H36FNO6
Molecular Weight405.51 g/mol
Exact Mass405.25
IUPAC Name6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCOC(=O)C(CCCF)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,25)/t14?,15-/m0/s1
InChIKeyOVBWPKWGENQSRF-LOACHALJSA-N
XLogP3.93
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate with MolForge

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Related Compounds

tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 10989767
tert-butyl N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
CID 11054783
tert-butyl N-[(1S)-3-methyl-1-[(2R)-5-oxooxolan-2-yl]butyl]carbamate
CID 14076787
1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 14679667
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 46216400
Ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58967440
tert-butyl N-[(1S)-1-[(2S,4R)-4-(fluoromethyl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
CID 60097003
1-tert-Butyl 6-hydrogen (2S)-2-[(tert-butoxycarbonyl)amino]-5-(3-fluoropropyl)-hexanedioate
CID 86678430
Dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532021
Dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532119
(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
CID 88941605
5-O-tert-butyl 1-O-methyl (2S)-2-[(1S,3S)-1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]pentanedioate
CID 89723933

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 86678429) is 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CCOC(=O)C(CCCF)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is OVBWPKWGENQSRF-LOACHALJSA-N. The full InChI is InChI=1S/C20H36FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,25)/t14?,15-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 405.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 86678429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).