ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate

C18H27N3O3 — CID 110809062

IUPACethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C18H27N3O3/c1-4-24-18(23)20-9-5-8-19(10-11-20)17(22)16-12-13(2)21(14(16)3)15-6-7-15/h12,15H,4-11H2,1-3H3
InChIKeyCPEFMVYQAQUNMP-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.74
Rot. Bonds3

About ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110809062) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110809062
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C18H27N3O3/c1-4-24-18(23)20-9-5-8-19(10-11-20)17(22)16-12-13(2)21(14(16)3)15-6-7-15/h12,15H,4-11H2,1-3H3
InChIKeyCPEFMVYQAQUNMP-UHFFFAOYSA-N
XLogP2.74
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806548
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807392
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
phenyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 110803594
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110815769
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110880478
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
[4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 55564192
ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
CID 2321557
[4-(1-aminoethyl)piperidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119518049
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575295
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 110809062) is ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1.
What is the InChIKey of ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is CPEFMVYQAQUNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-24-18(23)20-9-5-8-19(10-11-20)17(22)16-12-13(2)21(14(16)3)15-6-7-15/h12,15H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).