methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C18H29NO3 — CID 58311058

IUPACmethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CCCCC[C@H](C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C
InChIInChI=1S/C18H29NO3/c1-6-7-8-9-10-12(2)16(20)19-11-13-14(18(13,3)4)15(19)17(21)22-5/h6,12-15H,1,7-11H2,2-5H3/t12-,13-,14-,15-/m0/s1
InChIKeyNLORRTCYFSNRSN-AJNGGQMLSA-N
MW307.43 g/mol
LogP3.02
Rot. Bonds7

About methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58311058) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58311058
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namemethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CCCCC[C@H](C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C
InChIInChI=1S/C18H29NO3/c1-6-7-8-9-10-12(2)16(20)19-11-13-14(18(13,3)4)15(19)17(21)22-5/h6,12-15H,1,7-11H2,2-5H3/t12-,13-,14-,15-/m0/s1
InChIKeyNLORRTCYFSNRSN-AJNGGQMLSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 118703554
methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate
CID 162146550
methyl 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxooct-7-enoate
CID 58908366
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58605883
methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
CID 58605479
methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 157173678
methyl (1R,2S,5S)-3-[(2S)-3-cyclopropyl-2-[[(3S)-oxolane-3-carbonyl]amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169193204

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58311058) is methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCCCC[C@H](C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is NLORRTCYFSNRSN-AJNGGQMLSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-7-8-9-10-12(2)16(20)19-11-13-14(18(13,3)4)15(19)17(21)22-5/h6,12-15H,1,7-11H2,2-5H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58311058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).