(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C16H24ClNO4 — CID 72724741

IUPAC(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCCl
InChIInChI=1S/C16H24ClNO4/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/h10-12,19H,2-9H2,1H3,(H,18,20)/t11-,12-,15-,16-/m0/s1
InChIKeyYQXBYNPDPJTCPP-APYUEPQZSA-N
MW329.82 g/mol
LogP1.75
Rot. Bonds5

About (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 72724741) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID72724741
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCCl
InChIInChI=1S/C16H24ClNO4/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/h10-12,19H,2-9H2,1H3,(H,18,20)/t11-,12-,15-,16-/m0/s1
InChIKeyYQXBYNPDPJTCPP-APYUEPQZSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 72724741) is (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCCl.
What is the InChIKey of (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is YQXBYNPDPJTCPP-APYUEPQZSA-N. The full InChI is InChI=1S/C16H24ClNO4/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/h10-12,19H,2-9H2,1H3,(H,18,20)/t11-,12-,15-,16-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 329.82 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 72724741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).