2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate

C31H53FN4O8 — CID 58937546

IUPAC2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCCCOCCOC(=O)NCC2(C)CC(NC(=O)OCF)CC(C)(C)C2)CC(C)(CN=C=O)C1
InChIInChI=1S/C31H53FN4O8/c1-28(2)13-23(15-30(5,17-28)19-33-22-37)35-26(39)42-10-8-7-9-41-11-12-43-25(38)34-20-31(6)16-24(14-29(3,4)18-31)36-27(40)44-21-32/h23-24H,7-21H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)
InChIKeyNOFDAKABAAGPTO-UHFFFAOYSA-N
MW628.78 g/mol
LogP5.39
Rot. Bonds15

About 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate

2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate (PubChem CID 58937546) has the molecular formula C31H53FN4O8 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
PubChem CID58937546
Molecular FormulaC31H53FN4O8
Molecular Weight628.78 g/mol
Exact Mass628.38
IUPAC Name2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCCCOCCOC(=O)NCC2(C)CC(NC(=O)OCF)CC(C)(C)C2)CC(C)(CN=C=O)C1
InChIInChI=1S/C31H53FN4O8/c1-28(2)13-23(15-30(5,17-28)19-33-22-37)35-26(39)42-10-8-7-9-41-11-12-43-25(38)34-20-31(6)16-24(14-29(3,4)18-31)36-27(40)44-21-32/h23-24H,7-21H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)
InChIKeyNOFDAKABAAGPTO-UHFFFAOYSA-N
XLogP5.39
TPSA153.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The IUPAC name of 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate (CID 58937546) is 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate.
What is the SMILES notation for 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The canonical SMILES for 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate is CC1(C)CC(NC(=O)OCCCCOCCOC(=O)NCC2(C)CC(NC(=O)OCF)CC(C)(C)C2)CC(C)(CN=C=O)C1.
What is the InChIKey of 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The InChIKey is NOFDAKABAAGPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53FN4O8/c1-28(2)13-23(15-30(5,17-28)19-33-22-37)35-26(39)42-10-8-7-9-41-11-12-43-25(38)34-20-31(6)16-24(14-29(3,4)18-31)36-27(40)44-21-32/h23-24H,7-21H2,1-6H3,(H,34,38)(H,35,39)(H,36,40).
What are the key properties of 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate has a molecular weight of 628.78 g/mol, XLogP of 5.39, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 58937546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).