tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate

C18H33N3O3 — CID 95041598

IUPACtert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@H]1CCCN(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H33N3O3/c1-14-6-5-10-20(11-7-14)16(22)19-15-8-12-21(13-9-15)17(23)24-18(2,3)4/h14-15H,5-13H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyAVFVYZIYCOVXOI-AWEZNQCLSA-N
MW339.48 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 95041598) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID95041598
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@H]1CCCN(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H33N3O3/c1-14-6-5-10-20(11-7-14)16(22)19-15-8-12-21(13-9-15)17(23)24-18(2,3)4/h14-15H,5-13H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyAVFVYZIYCOVXOI-AWEZNQCLSA-N
XLogP3.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 51476594
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate
CID 84712742
tert-butyl 4-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]piperidine-1-carboxylate
CID 48713065
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate (CID 95041598) is tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate is C[C@H]1CCCN(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is AVFVYZIYCOVXOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-14-6-5-10-20(11-7-14)16(22)19-15-8-12-21(13-9-15)17(23)24-18(2,3)4/h14-15H,5-13H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 95041598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).