methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate

C20H34FNO6 — CID 142441422

IUPACmethyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate
SMILESCOC(=O)C(F)C1CCC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34FNO6/c1-19(2,3)27-17(24)22(18(25)28-20(4,5)6)12-13-8-10-14(11-9-13)15(21)16(23)26-7/h13-15H,8-12H2,1-7H3
InChIKeyZRVPRCQEIXDPKW-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate

methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate (PubChem CID 142441422) has the molecular formula C20H34FNO6 and a molecular weight of 403.49 g/mol. Its IUPAC name is methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate
PubChem CID142441422
Molecular FormulaC20H34FNO6
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Namemethyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate
SMILESCOC(=O)C(F)C1CCC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34FNO6/c1-19(2,3)27-17(24)22(18(25)28-20(4,5)6)12-13-8-10-14(11-9-13)15(21)16(23)26-7/h13-15H,8-12H2,1-7H3
InChIKeyZRVPRCQEIXDPKW-UHFFFAOYSA-N
XLogP4.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate with MolForge

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Related Compounds

ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
tert-butyl N-ethoxycarbonyl-N-[(3-oxocyclopentyl)methyl]carbamate
CID 142858142
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
tert-butyl N-[(2R)-1-amino-3-cyclopropylpropan-2-yl]-N-methylcarbamate
CID 169096210
tert-butyl N-[2-[4-[(1S)-1-aminoethyl]cyclohexyl]ethyl]carbamate
CID 175690167
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154696883
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate?
The IUPAC name of methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate (CID 142441422) is methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate?
The canonical SMILES for methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate is COC(=O)C(F)C1CCC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate?
The InChIKey is ZRVPRCQEIXDPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNO6/c1-19(2,3)27-17(24)22(18(25)28-20(4,5)6)12-13-8-10-14(11-9-13)15(21)16(23)26-7/h13-15H,8-12H2,1-7H3.
What are the key properties of methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate?
methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate has a molecular weight of 403.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 142441422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).