tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H32N2O3 — CID 90019684

IUPACtert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC[C@@H]1CCC[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H32N2O3/c1-5-12-7-6-8-14(9-12)20-17(22)16-11-13-10-15(13)21(16)18(23)24-19(2,3)4/h12-16H,5-11H2,1-4H3,(H,20,22)/t12-,13-,14+,15-,16+/m1/s1
InChIKeyNGHPFKDILGVQNY-LJIZCISZSA-N
MW336.48 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019684) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019684
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC[C@@H]1CCC[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H32N2O3/c1-5-12-7-6-8-14(9-12)20-17(22)16-11-13-10-15(13)21(16)18(23)24-19(2,3)4/h12-16H,5-11H2,1-4H3,(H,20,22)/t12-,13-,14+,15-,16+/m1/s1
InChIKeyNGHPFKDILGVQNY-LJIZCISZSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019684) is tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC[C@@H]1CCC[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is NGHPFKDILGVQNY-LJIZCISZSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-5-12-7-6-8-14(9-12)20-17(22)16-11-13-10-15(13)21(16)18(23)24-19(2,3)4/h12-16H,5-11H2,1-4H3,(H,20,22)/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).