tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate

C16H31N3O2 — CID 107249352

IUPACtert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NC2CCCNC2)C1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-5-4-7-14(12-19)18-13-8-6-9-17-11-13/h13-14,17-18H,4-12H2,1-3H3
InChIKeySDNVUYXZKWMTGX-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate

tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate (PubChem CID 107249352) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
PubChem CID107249352
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NC2CCCNC2)C1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-5-4-7-14(12-19)18-13-8-6-9-17-11-13/h13-14,17-18H,4-12H2,1-3H3
InChIKeySDNVUYXZKWMTGX-UHFFFAOYSA-N
XLogP2.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
tert-butyl 3-[[(3S)-pyrrolidin-3-yl]amino]azetidine-1-carboxylate
CID 67289806
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
CID 107249368
tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
CID 103923028
tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
CID 107249466
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
CID 167543627
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 107241554
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-[2-(piperidin-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate (CID 107249352) is tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(NC2CCCNC2)C1.
What is the InChIKey of tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate?
The InChIKey is SDNVUYXZKWMTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-5-4-7-14(12-19)18-13-8-6-9-17-11-13/h13-14,17-18H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate?
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 107249352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).