(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H21NO4 — CID 143895287

IUPAC(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)C1(CC1C=CCCC1)NC(=O)C2CCO
InChIInChI=1S/C15H21NO4/c1-14-11(7-8-17)12(18)16-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11,17H,2,4,6-9H2,1H3,(H,16,18)/t10?,11?,14-,15?/m0/s1
InChIKeyOWKVPSHLASMDBM-JXNZABMMSA-N
MW279.34 g/mol
LogP0.92
Rot. Bonds4

About (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 143895287) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID143895287
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)C1(CC1C=CCCC1)NC(=O)C2CCO
InChIInChI=1S/C15H21NO4/c1-14-11(7-8-17)12(18)16-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11,17H,2,4,6-9H2,1H3,(H,16,18)/t10?,11?,14-,15?/m0/s1
InChIKeyOWKVPSHLASMDBM-JXNZABMMSA-N
XLogP0.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohex-2-en-1-ylmethyl)-6-(2-hydroxyethyl)-3-methylmorpholine-2,5-dione
CID 143895277
(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
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
(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
(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58249784
(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
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-[2-(methylideneamino)ethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 146692266

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (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) is (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)C1(CC1C=CCCC1)NC(=O)C2CCO.
What is the InChIKey of (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is OWKVPSHLASMDBM-JXNZABMMSA-N. The full InChI is InChI=1S/C15H21NO4/c1-14-11(7-8-17)12(18)16-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11,17H,2,4,6-9H2,1H3,(H,16,18)/t10?,11?,14-,15?/m0/s1.
What are the key properties of (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 279.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 143895287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).