tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H34N2O2 — CID 107238576

IUPACtert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC1CCCC(NC2C3CN(C(=O)OC(C)(C)C)CC32)CC1
InChIInChI=1S/C19H34N2O2/c1-5-13-7-6-8-14(10-9-13)20-17-15-11-21(12-16(15)17)18(22)23-19(2,3)4/h13-17,20H,5-12H2,1-4H3
InChIKeyGWJTYIQTCSBOJZ-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238576) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238576
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Nametert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC1CCCC(NC2C3CN(C(=O)OC(C)(C)C)CC32)CC1
InChIInChI=1S/C19H34N2O2/c1-5-13-7-6-8-14(10-9-13)20-17-15-11-21(12-16(15)17)18(22)23-19(2,3)4/h13-17,20H,5-12H2,1-4H3
InChIKeyGWJTYIQTCSBOJZ-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 6-(2-cyclohexylethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238693
tert-butyl N-[2-[(4-ethylcycloheptyl)amino]cyclopentyl]carbamate
CID 107243613
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(4-ethylcyclohexyl)-4-hydroxypiperidine-1-carboxylate
CID 104928472
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-(cyclohexylmethylamino)azetidine-1-carboxylate
CID 63302844
tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate
CID 102672364
tert-butyl 3-(3-ethylcyclohexyl)-4-hydroxypiperidine-1-carboxylate
CID 104928426
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238576) is tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCC1CCCC(NC2C3CN(C(=O)OC(C)(C)C)CC32)CC1.
What is the InChIKey of tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GWJTYIQTCSBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-5-13-7-6-8-14(10-9-13)20-17-15-11-21(12-16(15)17)18(22)23-19(2,3)4/h13-17,20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 322.49 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-ethylcycloheptyl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).