(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

C16H20ClNO4 — CID 145482367

IUPAC(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
SMILESC[C@@]12OC(=O)[C@]1(C(=O)C1C=CCCC1)NC(=O)[C@@H]2CCCCl
InChIInChI=1S/C16H20ClNO4/c1-15-11(8-5-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-3-2-4-7-10/h3,6,10-11H,2,4-5,7-9H2,1H3,(H,18,20)/t10?,11-,15-,16-/m0/s1
InChIKeyHKPAOPTUXMWSNT-JXWZISDJSA-N
MW325.79 g/mol
LogP1.73
Rot. Bonds5

About (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

(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 (PubChem CID 145482367) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145482367
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(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
SMILESC[C@@]12OC(=O)[C@]1(C(=O)C1C=CCCC1)NC(=O)[C@@H]2CCCCl
InChIInChI=1S/C16H20ClNO4/c1-15-11(8-5-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-3-2-4-7-10/h3,6,10-11H,2,4-5,7-9H2,1H3,(H,18,20)/t10?,11-,15-,16-/m0/s1
InChIKeyHKPAOPTUXMWSNT-JXWZISDJSA-N
XLogP1.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 24965485
(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
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(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
(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
[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 87194523
(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)-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
(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
2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl propanoate
CID 58975297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12OC(=O)[C@]1(C(=O)C1C=CCCC1)NC(=O)[C@@H]2CCCCl.
What is the InChIKey of (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?
The InChIKey is HKPAOPTUXMWSNT-JXWZISDJSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-15-11(8-5-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-3-2-4-7-10/h3,6,10-11H,2,4-5,7-9H2,1H3,(H,18,20)/t10?,11-,15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 325.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145482367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).