ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate

C12H24N2O2 — CID 58311504

IUPACethyl 4-tert-butyl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(C)(C)C)CC1
InChIInChI=1S/C12H24N2O2/c1-5-16-11(15)13-7-6-8-14(10-9-13)12(2,3)4/h5-10H2,1-4H3
InChIKeyDSTBBCLCXVDEMG-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.95
Rot. Bonds1

About ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate

ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate (PubChem CID 58311504) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1,4-diazepane-1-carboxylate
PubChem CID58311504
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 4-tert-butyl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(C)(C)C)CC1
InChIInChI=1S/C12H24N2O2/c1-5-16-11(15)13-7-6-8-14(10-9-13)12(2,3)4/h5-10H2,1-4H3
InChIKeyDSTBBCLCXVDEMG-UHFFFAOYSA-N
XLogP1.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl pyrrolidine-1-carboxylate;methanol
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ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
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ethyl 4-carbamoylpiperazine-1-carboxylate
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ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
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ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
tert-butyl 4-tert-butylpiperazine-1-carboxylate;methane
CID 161367043
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate (CID 58311504) is ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate?
The InChIKey is DSTBBCLCXVDEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-16-11(15)13-7-6-8-14(10-9-13)12(2,3)4/h5-10H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate?
ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58311504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).