tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate

C15H28N2O2 — CID 83913532

IUPACtert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(CC2(N)CC2)C1
InChIInChI=1S/C15H28N2O2/c1-14(2,3)19-13(18)17-9-5-4-6-12(11-17)10-15(16)7-8-15/h12H,4-11,16H2,1-3H3
InChIKeyMNFSSEGNXFJLHG-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate

tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate (PubChem CID 83913532) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate
PubChem CID83913532
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(CC2(N)CC2)C1
InChIInChI=1S/C15H28N2O2/c1-14(2,3)19-13(18)17-9-5-4-6-12(11-17)10-15(16)7-8-15/h12H,4-11,16H2,1-3H3
InChIKeyMNFSSEGNXFJLHG-UHFFFAOYSA-N
XLogP2.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(1-aminocyclohexyl)methyl]piperidine-1-carboxylate
CID 115071804
tert-butyl 3-[(1-aminocyclopentyl)methyl]pyrrolidine-1-carboxylate
CID 115071799
tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate
CID 115071806
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 86276716
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate (CID 83913532) is tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(CC2(N)CC2)C1.
What is the InChIKey of tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate?
The InChIKey is MNFSSEGNXFJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-14(2,3)19-13(18)17-9-5-4-6-12(11-17)10-15(16)7-8-15/h12H,4-11,16H2,1-3H3.
What are the key properties of tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate?
tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate is sourced from PubChem (CID 83913532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).