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

C18H30N2O3 — CID 90020190

IUPACtert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@@H]1CCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O3/c1-11-6-5-7-13(8-11)19-16(21)15-10-12-9-14(12)20(15)17(22)23-18(2,3)4/h11-15H,5-10H2,1-4H3,(H,19,21)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyYZSVUFWGBIWMPU-RYPNDVFKSA-N
MW322.45 g/mol
LogP3.08
Rot. Bonds2

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

tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90020190) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90020190
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@@H]1CCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O3/c1-11-6-5-7-13(8-11)19-16(21)15-10-12-9-14(12)20(15)17(22)23-18(2,3)4/h11-15H,5-10H2,1-4H3,(H,19,21)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyYZSVUFWGBIWMPU-RYPNDVFKSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.08
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-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90020190) is tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C[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-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is YZSVUFWGBIWMPU-RYPNDVFKSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-11-6-5-7-13(8-11)19-16(21)15-10-12-9-14(12)20(15)17(22)23-18(2,3)4/h11-15H,5-10H2,1-4H3,(H,19,21)/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.08, 2 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-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90020190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).