methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate

C15H25N3O4 — CID 110808697

IUPACmethyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)C2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C15H25N3O4/c1-12(19)16-8-4-13(5-9-16)14(20)17-6-3-7-18(11-10-17)15(21)22-2/h13H,3-11H2,1-2H3
InChIKeyDSYMSKUPSNSSIW-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.55
Rot. Bonds1

About methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate

methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808697) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110808697
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Namemethyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)C2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C15H25N3O4/c1-12(19)16-8-4-13(5-9-16)14(20)17-6-3-7-18(11-10-17)15(21)22-2/h13H,3-11H2,1-2H3
InChIKeyDSYMSKUPSNSSIW-UHFFFAOYSA-N
XLogP0.55
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
methyl 4-(cyclobutanecarbonyl)piperazine-1-carboxylate
CID 110818476
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
ethyl 4-(1-acetylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 110686039
1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807307
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
methyl 4-methylazocane-1-carboxylate
CID 91583832
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
CID 123683302
CID 123683302
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 110808697) is methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)C2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is DSYMSKUPSNSSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-12(19)16-8-4-13(5-9-16)14(20)17-6-3-7-18(11-10-17)15(21)22-2/h13H,3-11H2,1-2H3.
What are the key properties of methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).