(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol

C17H28BrNO3 — CID 143238625

IUPAC(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol
SMILESCC1O[C@@]2(C)[C@@H](CCBr)C(=O)N[C@@]12C.OC[C@@H]1C=CCCC1
InChIInChI=1S/C10H16BrNO2.C7H12O/c1-6-9(2)10(3,14-6)7(4-5-11)8(13)12-9;8-6-7-4-2-1-3-5-7/h6-7H,4-5H2,1-3H3,(H,12,13);2,4,7-8H,1,3,5-6H2/t6?,7-,9-,10-;7-/m01/s1
InChIKeyDFPVLZPKBDAVLZ-YYTPIWIESA-N
MW374.32 g/mol
LogP2.79
Rot. Bonds3

About (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol

(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol (PubChem CID 143238625) has the molecular formula C17H28BrNO3 and a molecular weight of 374.32 g/mol. Its IUPAC name is (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol.

Molecular Properties

Compound Name(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol
PubChem CID143238625
Molecular FormulaC17H28BrNO3
Molecular Weight374.32 g/mol
Exact Mass373.13
IUPAC Name(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol
SMILESCC1O[C@@]2(C)[C@@H](CCBr)C(=O)N[C@@]12C.OC[C@@H]1C=CCCC1
InChIInChI=1S/C10H16BrNO2.C7H12O/c1-6-9(2)10(3,14-6)7(4-5-11)8(13)12-9;8-6-7-4-2-1-3-5-7/h6-7H,4-5H2,1-3H3,(H,12,13);2,4,7-8H,1,3,5-6H2/t6?,7-,9-,10-;7-/m01/s1
InChIKeyDFPVLZPKBDAVLZ-YYTPIWIESA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol with MolForge

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Related Compounds

(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143895287
4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 24965485
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(2R,3S,4R)-4-(2-bromoethyl)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 143425391
3-(cyclohex-2-en-1-ylmethyl)-6-(2-hydroxyethyl)-3-methylmorpholine-2,5-dione
CID 143895277
(4R,5S,7S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-7-hydroxy-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one
CID 143558539
cyclohex-2-en-1-ylmethanol;phosphoric acid
CID 174366936
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11461099
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(1S,4R,5S)-4-(3-chloropropyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 145482367

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol?
The IUPAC name of (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol (CID 143238625) is (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol.
What is the SMILES notation for (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol?
The canonical SMILES for (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol is CC1O[C@@]2(C)[C@@H](CCBr)C(=O)N[C@@]12C.OC[C@@H]1C=CCCC1.
What is the InChIKey of (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol?
The InChIKey is DFPVLZPKBDAVLZ-YYTPIWIESA-N. The full InChI is InChI=1S/C10H16BrNO2.C7H12O/c1-6-9(2)10(3,14-6)7(4-5-11)8(13)12-9;8-6-7-4-2-1-3-5-7/h6-7H,4-5H2,1-3H3,(H,12,13);2,4,7-8H,1,3,5-6H2/t6?,7-,9-,10-;7-/m01/s1.
What are the key properties of (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol?
(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol has a molecular weight of 374.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol is sourced from PubChem (CID 143238625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).