[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate

C17H17Cl2NO3 — CID 98477912

IUPAC[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21
InChIInChI=1S/C17H17Cl2NO3/c18-8-3-9(19)5-10(4-8)20-17(21)23-13-2-7-1-11(13)12-6-14-16(22-14)15(7)12/h3-5,7,11-16H,1-2,6H2,(H,20,21)/t7-,11+,12+,13-,14+,15+,16-/m0/s1
InChIKeySCMSVYPLOIDEGK-GIJFEMMQSA-N
MW354.23 g/mol
LogP4.35
Rot. Bonds2

About [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate

[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate (PubChem CID 98477912) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate
PubChem CID98477912
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21
InChIInChI=1S/C17H17Cl2NO3/c18-8-3-9(19)5-10(4-8)20-17(21)23-13-2-7-1-11(13)12-6-14-16(22-14)15(7)12/h3-5,7,11-16H,1-2,6H2,(H,20,21)/t7-,11+,12+,13-,14+,15+,16-/m0/s1
InChIKeySCMSVYPLOIDEGK-GIJFEMMQSA-N
XLogP4.35
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate?
The IUPAC name of [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate (CID 98477912) is [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate.
What is the SMILES notation for [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate?
The canonical SMILES for [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate is O=C(Nc1cc(Cl)cc(Cl)c1)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21.
What is the InChIKey of [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate?
The InChIKey is SCMSVYPLOIDEGK-GIJFEMMQSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c18-8-3-9(19)5-10(4-8)20-17(21)23-13-2-7-1-11(13)12-6-14-16(22-14)15(7)12/h3-5,7,11-16H,1-2,6H2,(H,20,21)/t7-,11+,12+,13-,14+,15+,16-/m0/s1.
What are the key properties of [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate?
[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate has a molecular weight of 354.23 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate is sourced from PubChem (CID 98477912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).