tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate

C17H30N2O3 — CID 102613514

IUPACtert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC2CCC=CO2)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-10-6-7-14(9-11-19)18-13-15-8-4-5-12-21-15/h5,12,14-15,18H,4,6-11,13H2,1-3H3
InChIKeyVBIDIJXQJZHFPM-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate

tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate (PubChem CID 102613514) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate
PubChem CID102613514
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC2CCC=CO2)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-10-6-7-14(9-11-19)18-13-15-8-4-5-12-21-15/h5,12,14-15,18H,4,6-11,13H2,1-3H3
InChIKeyVBIDIJXQJZHFPM-UHFFFAOYSA-N
XLogP3.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-methyl-3H-furan-2-yl)methylamino]piperidine-1-carboxylate
CID 53443720
ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 62064539
Tert-butyl 4-(pent-4-en-2-ylamino)azepane-1-carboxylate
CID 91636209
tert-butyl (4R)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate
CID 99718897
tert-butyl (4R)-4-[[(2R)-pent-4-en-2-yl]amino]azepane-1-carboxylate
CID 99718898
tert-butyl (4S)-4-[[(2S)-pent-4-en-2-yl]amino]azepane-1-carboxylate
CID 99718899
tert-butyl (4S)-4-[[(2R)-pent-4-en-2-yl]amino]azepane-1-carboxylate
CID 99718900
tert-butyl N-[4-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclohexyl]carbamate
CID 102613513
tert-butyl N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclopentyl]methyl]carbamate
CID 102613515
tert-butyl 3-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 102613518
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 102613519
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)azetidine-1-carboxylate
CID 102673371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate (CID 102613514) is tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCC2CCC=CO2)CC1.
What is the InChIKey of tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate?
The InChIKey is VBIDIJXQJZHFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-10-6-7-14(9-11-19)18-13-15-8-4-5-12-21-15/h5,12,14-15,18H,4,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate?
tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate is sourced from PubChem (CID 102613514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).