4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate

C17H18ClNO3 — CID 5084152

IUPAC4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C17H18ClNO3/c18-9-1-3-10(4-2-9)19-17(20)22-13-6-8-5-11(13)12-7-14-16(21-14)15(8)12/h1-4,8,11-16H,5-7H2,(H,19,20)
InChIKeySHXFBSIHHBENLA-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.70
Rot. Bonds2

About 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate (PubChem CID 5084152) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate
PubChem CID5084152
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C17H18ClNO3/c18-9-1-3-10(4-2-9)19-17(20)22-13-6-8-5-11(13)12-7-14-16(21-14)15(8)12/h1-4,8,11-16H,5-7H2,(H,19,20)
InChIKeySHXFBSIHHBENLA-UHFFFAOYSA-N
XLogP3.70
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.70
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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Related Compounds

[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
CID 98142011
[(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
[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate
CID 124919307
[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 11896849
[(1R,2R,6S,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 11896848
[(1R,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 25408044
[(1R,3R,7R)-3-tricyclo[3.2.1.02,7]octanyl] N-phenylcarbamate
CID 98073845
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052
[2-(aminomethyl)cyclohexyl] N-(4-chlorophenyl)carbamate
CID 79337964
[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
CID 1260867
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876

Frequently Asked Questions

What is the IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate?
The IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate (CID 5084152) is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OC1CC2CC1C1CC3OC3C21.
What is the InChIKey of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate?
The InChIKey is SHXFBSIHHBENLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c18-9-1-3-10(4-2-9)19-17(20)22-13-6-8-5-11(13)12-7-14-16(21-14)15(8)12/h1-4,8,11-16H,5-7H2,(H,19,20).
What are the key properties of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate?
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 5084152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).