(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

C16H27NO2 — CID 99849333

IUPAC(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC=C(COC[C@@H](O)CNC3CC3)[C@H]1C2
InChIInChI=1S/C16H27NO2/c1-16(2)12-4-3-11(15(16)7-12)9-19-10-14(18)8-17-13-5-6-13/h3,12-15,17-18H,4-10H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyZRWVUMQBQUVBRH-VHDGCEQUSA-N
MW265.40 g/mol
LogP2.11
Rot. Bonds7

About (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (PubChem CID 99849333) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
PubChem CID99849333
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC=C(COC[C@@H](O)CNC3CC3)[C@H]1C2
InChIInChI=1S/C16H27NO2/c1-16(2)12-4-3-11(15(16)7-12)9-19-10-14(18)8-17-13-5-6-13/h3,12-15,17-18H,4-10H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyZRWVUMQBQUVBRH-VHDGCEQUSA-N
XLogP2.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11939676
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 51683629
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
CID 110882493
(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11924095
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 2101305
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 4000512
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 7809926
(2S)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 124783377
1-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]propan-2-ol
CID 55533614
(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
CID 100880768
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
CID 60501626

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (CID 99849333) is (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is CC1(C)[C@@H]2CC=C(COC[C@@H](O)CNC3CC3)[C@H]1C2.
What is the InChIKey of (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The InChIKey is ZRWVUMQBQUVBRH-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H27NO2/c1-16(2)12-4-3-11(15(16)7-12)9-19-10-14(18)8-17-13-5-6-13/h3,12-15,17-18H,4-10H2,1-2H3/t12-,14+,15-/m1/s1.
What are the key properties of (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol has a molecular weight of 265.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is sourced from PubChem (CID 99849333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).