ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate

C12H22N2O4 — CID 88712042

IUPACethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate
SMILESCCOC(=O)NC1(NC(=O)OCC)CCCCC1
InChIInChI=1S/C12H22N2O4/c1-3-17-10(15)13-12(8-6-5-7-9-12)14-11(16)18-4-2/h3-9H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyDHIUUDBNBXNNDB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.14
Rot. Bonds4

About ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate

ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 88712042) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID88712042
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate
SMILESCCOC(=O)NC1(NC(=O)OCC)CCCCC1
InChIInChI=1S/C12H22N2O4/c1-3-17-10(15)13-12(8-6-5-7-9-12)14-11(16)18-4-2/h3-9H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyDHIUUDBNBXNNDB-UHFFFAOYSA-N
XLogP2.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate (CID 88712042) is ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate is CCOC(=O)NC1(NC(=O)OCC)CCCCC1.
What is the InChIKey of ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is DHIUUDBNBXNNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-17-10(15)13-12(8-6-5-7-9-12)14-11(16)18-4-2/h3-9H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate?
ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(ethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 88712042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).