ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate

C13H24N2O3 — CID 62223120

IUPACethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H24N2O3/c1-2-17-13(16)15-7-4-6-14(8-9-15)11-12-5-3-10-18-12/h12H,2-11H2,1H3
InChIKeyRMEIGAYGVMCQFK-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.33
Rot. Bonds3

About ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate

ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate (PubChem CID 62223120) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
PubChem CID62223120
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H24N2O3/c1-2-17-13(16)15-7-4-6-14(8-9-15)11-12-5-3-10-18-12/h12H,2-11H2,1H3
InChIKeyRMEIGAYGVMCQFK-UHFFFAOYSA-N
XLogP1.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-Trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
CID 63716043
Wabneichbrbocm-uhfffaoysa-
CID 11265004
ethyl N-ethyl-N-(oxolan-2-ylmethyl)carbamate
CID 62045383
Ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370918
Propan-2-yl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 116656545
tert-butyl (3R)-3-propoxyazepane-1-carboxylate
CID 177062803
1-[4-(Oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 48203130
4-(Oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde
CID 60697111
1-[4-(Oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60699724
Tert-butyl 4-(oxolan-2-ylmethyl)piperazine-1-carboxylate
CID 60746325
Tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
CID 61036297
ethyl N-methyl-N-(oxolan-2-ylmethyl)carbamate
CID 63547898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate (CID 62223120) is ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is RMEIGAYGVMCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-17-13(16)15-7-4-6-14(8-9-15)11-12-5-3-10-18-12/h12H,2-11H2,1H3.
What are the key properties of ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 62223120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).