ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C16H30N2O4 — CID 2931362

IUPACethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCOC(=O)NCC1(C)CC(NC(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C16H30N2O4/c1-6-21-13(19)17-11-16(5)9-12(8-15(3,4)10-16)18-14(20)22-7-2/h12H,6-11H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyFBJXFMGDCCZQHZ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.06
Rot. Bonds5

About ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 2931362) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID2931362
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCOC(=O)NCC1(C)CC(NC(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C16H30N2O4/c1-6-21-13(19)17-11-16(5)9-12(8-15(3,4)10-16)18-14(20)22-7-2/h12H,6-11H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyFBJXFMGDCCZQHZ-UHFFFAOYSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 2931362) is ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCOC(=O)NCC1(C)CC(NC(=O)OCC)CC(C)(C)C1.
What is the InChIKey of ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is FBJXFMGDCCZQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-6-21-13(19)17-11-16(5)9-12(8-15(3,4)10-16)18-14(20)22-7-2/h12H,6-11H2,1-5H3,(H,17,19)(H,18,20).
What are the key properties of ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 314.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 2931362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).