octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate

C25H45NO4 — CID 91698475

IUPACoctyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(NC(=O)OC2CC(C)CCC2C(C)C)CCCC1
InChIInChI=1S/C25H45NO4/c1-5-6-7-8-9-12-17-29-23(27)25(15-10-11-16-25)26-24(28)30-22-18-20(4)13-14-21(22)19(2)3/h19-22H,5-18H2,1-4H3,(H,26,28)
InChIKeyVWCRJBRITDUTRT-UHFFFAOYSA-N
MW423.64 g/mol
LogP6.39
Rot. Bonds11

About octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate

octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 91698475) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID91698475
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Nameoctyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(NC(=O)OC2CC(C)CCC2C(C)C)CCCC1
InChIInChI=1S/C25H45NO4/c1-5-6-7-8-9-12-17-29-23(27)25(15-10-11-16-25)26-24(28)30-22-18-20(4)13-14-21(22)19(2)3/h19-22H,5-18H2,1-4H3,(H,26,28)
InChIKeyVWCRJBRITDUTRT-UHFFFAOYSA-N
XLogP6.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
decyl 1-(butoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728459
dodecyl 1-(2-methylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728465
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
undecyl 1-(propoxycarbonylamino)cyclopentane-1-carboxylate
CID 91725486
pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722475
nonyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722454
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353

Frequently Asked Questions

What is the IUPAC name of octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 91698475) is octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate is CCCCCCCCOC(=O)C1(NC(=O)OC2CC(C)CCC2C(C)C)CCCC1.
What is the InChIKey of octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is VWCRJBRITDUTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4/c1-5-6-7-8-9-12-17-29-23(27)25(15-10-11-16-25)26-24(28)30-22-18-20(4)13-14-21(22)19(2)3/h19-22H,5-18H2,1-4H3,(H,26,28).
What are the key properties of octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate?
octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 423.64 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 91698475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).