methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C18H29NO3 — CID 58263025

IUPACmethyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](C)C1CCCCC1)C2(C)C
InChIInChI=1S/C18H29NO3/c1-11(12-8-6-5-7-9-12)16(20)19-10-13-14(18(13,2)3)15(19)17(21)22-4/h11-15H,5-10H2,1-4H3/t11-,13?,14?,15-/m0/s1
InChIKeyVCPGMTWQHWFXFZ-LLGZUXRYSA-N
MW307.43 g/mol
LogP2.86
Rot. Bonds3

About methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58263025) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58263025
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namemethyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](C)C1CCCCC1)C2(C)C
InChIInChI=1S/C18H29NO3/c1-11(12-8-6-5-7-9-12)16(20)19-10-13-14(18(13,2)3)15(19)17(21)22-4/h11-15H,5-10H2,1-4H3/t11-,13?,14?,15-/m0/s1
InChIKeyVCPGMTWQHWFXFZ-LLGZUXRYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58263025) is methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](C)C1CCCCC1)C2(C)C.
What is the InChIKey of methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VCPGMTWQHWFXFZ-LLGZUXRYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-11(12-8-6-5-7-9-12)16(20)19-10-13-14(18(13,2)3)15(19)17(21)22-4/h11-15H,5-10H2,1-4H3/t11-,13?,14?,15-/m0/s1.
What are the key properties of methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58263025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).