propan-2-yl 4-propan-2-ylazepane-1-carboxylate

C13H25NO2 — CID 116656252

IUPACpropan-2-yl 4-propan-2-ylazepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-10(2)12-6-5-8-14(9-7-12)13(15)16-11(3)4/h10-12H,5-9H2,1-4H3
InChIKeySZNKHJYNBFFAHK-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.29
Rot. Bonds2

About propan-2-yl 4-propan-2-ylazepane-1-carboxylate

propan-2-yl 4-propan-2-ylazepane-1-carboxylate (PubChem CID 116656252) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is propan-2-yl 4-propan-2-ylazepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-propan-2-ylazepane-1-carboxylate
PubChem CID116656252
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namepropan-2-yl 4-propan-2-ylazepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-10(2)12-6-5-8-14(9-7-12)13(15)16-11(3)4/h10-12H,5-9H2,1-4H3
InChIKeySZNKHJYNBFFAHK-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 124559521
propan-2-yl (3R)-3-cyanopiperidine-1-carboxylate
CID 130806171
ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
CID 143709693
(3R)-1-propan-2-yloxycarbonylpiperidine-3-carboxylic acid
CID 81119636
propan-2-yl 3-(methylamino)pyrrolidine-1-carboxylate
CID 115300213
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
N-ethyl-N-methyl-4-propan-2-ylazepane-1-carboxamide
CID 116656255
propan-2-yl 4-(pentan-2-ylamino)piperidine-1-carboxylate
CID 142975132
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
propan-2-yl 3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 62356607
propan-2-yl 3-(dimethylcarbamoyl)piperidine-1-carboxylate
CID 177326825

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-propan-2-ylazepane-1-carboxylate?
The IUPAC name of propan-2-yl 4-propan-2-ylazepane-1-carboxylate (CID 116656252) is propan-2-yl 4-propan-2-ylazepane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-propan-2-ylazepane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-propan-2-ylazepane-1-carboxylate is CC(C)OC(=O)N1CCCC(C(C)C)CC1.
What is the InChIKey of propan-2-yl 4-propan-2-ylazepane-1-carboxylate?
The InChIKey is SZNKHJYNBFFAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)12-6-5-8-14(9-7-12)13(15)16-11(3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 4-propan-2-ylazepane-1-carboxylate?
propan-2-yl 4-propan-2-ylazepane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-propan-2-ylazepane-1-carboxylate is sourced from PubChem (CID 116656252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).