(3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one

C17H27NO2 — CID 167521349

IUPAC(3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one
SMILESC=C[C@@H]1[C@@H]2[C@H](CN1C(=O)C[C@@H](C)OC1(C)CC1)C2(C)C
InChIInChI=1S/C17H27NO2/c1-6-13-15-12(16(15,3)4)10-18(13)14(19)9-11(2)20-17(5)7-8-17/h6,11-13,15H,1,7-10H2,2-5H3/t11-,12+,13-,15+/m1/s1
InChIKeyIVPXOKVIOMOLGU-COMQUAJESA-N
MW277.41 g/mol
LogP3.00
Rot. Bonds5

About (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one

(3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one (PubChem CID 167521349) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one
PubChem CID167521349
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one
SMILESC=C[C@@H]1[C@@H]2[C@H](CN1C(=O)C[C@@H](C)OC1(C)CC1)C2(C)C
InChIInChI=1S/C17H27NO2/c1-6-13-15-12(16(15,3)4)10-18(13)14(19)9-11(2)20-17(5)7-8-17/h6,11-13,15H,1,7-10H2,2-5H3/t11-,12+,13-,15+/m1/s1
InChIKeyIVPXOKVIOMOLGU-COMQUAJESA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(1R,2R)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167203412
(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 167523401
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58311058
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
CID 167481931
N-[4-cyclopropyloxy-2-(2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pent-1-en-3-yl]formamide
CID 167481124
ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170632435
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
N-(1-formylcyclopropyl)-1-(3-pent-4-enoxybutanoyl)pyrrolidine-2-carboxamide
CID 144619712
6,6-dimethyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
CID 167076162
(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214552
(2S,5S)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214640
(1-methylcyclopropyl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
CID 167481077

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one?
The IUPAC name of (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one (CID 167521349) is (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one.
What is the SMILES notation for (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one?
The canonical SMILES for (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one is C=C[C@@H]1[C@@H]2[C@H](CN1C(=O)C[C@@H](C)OC1(C)CC1)C2(C)C.
What is the InChIKey of (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one?
The InChIKey is IVPXOKVIOMOLGU-COMQUAJESA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-13-15-12(16(15,3)4)10-18(13)14(19)9-11(2)20-17(5)7-8-17/h6,11-13,15H,1,7-10H2,2-5H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one?
(3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2R,5S)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one is sourced from PubChem (CID 167521349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).