methyl 3-(2-aminopropyl)azepane-1-carboxylate

C11H22N2O2 — CID 112716648

IUPACmethyl 3-(2-aminopropyl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCCC(CC(C)N)C1
InChIInChI=1S/C11H22N2O2/c1-9(12)7-10-5-3-4-6-13(8-10)11(14)15-2/h9-10H,3-8,12H2,1-2H3
InChIKeyXWRRMTQCTHDZDS-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.59
Rot. Bonds2

About methyl 3-(2-aminopropyl)azepane-1-carboxylate

methyl 3-(2-aminopropyl)azepane-1-carboxylate (PubChem CID 112716648) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is methyl 3-(2-aminopropyl)azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-aminopropyl)azepane-1-carboxylate
PubChem CID112716648
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namemethyl 3-(2-aminopropyl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCCC(CC(C)N)C1
InChIInChI=1S/C11H22N2O2/c1-9(12)7-10-5-3-4-6-13(8-10)11(14)15-2/h9-10H,3-8,12H2,1-2H3
InChIKeyXWRRMTQCTHDZDS-UHFFFAOYSA-N
XLogP1.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
methyl 3-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 63241337
methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 20598102
methyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 121340788
methyl 3-(iodomethyl)piperidine-1-carboxylate
CID 143863584
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
CID 95320381
methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006437
methyl 3-(cyclopentylmethylamino)piperidine-1-carboxylate
CID 83997762
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
methyl 3-butan-2-ylpiperidine-1-carboxylate
CID 171824675
3-(methoxymethyl)azepane-1-carboxamide
CID 130671584
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopropyl)azepane-1-carboxylate?
The IUPAC name of methyl 3-(2-aminopropyl)azepane-1-carboxylate (CID 112716648) is methyl 3-(2-aminopropyl)azepane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-aminopropyl)azepane-1-carboxylate?
The canonical SMILES for methyl 3-(2-aminopropyl)azepane-1-carboxylate is COC(=O)N1CCCCC(CC(C)N)C1.
What is the InChIKey of methyl 3-(2-aminopropyl)azepane-1-carboxylate?
The InChIKey is XWRRMTQCTHDZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(12)7-10-5-3-4-6-13(8-10)11(14)15-2/h9-10H,3-8,12H2,1-2H3.
What are the key properties of methyl 3-(2-aminopropyl)azepane-1-carboxylate?
methyl 3-(2-aminopropyl)azepane-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopropyl)azepane-1-carboxylate is sourced from PubChem (CID 112716648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).