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

C18H21NO3 — CID 98142011

IUPAC[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1
InChIInChI=1S/C18H21NO3/c1-9-2-4-11(5-3-9)19-18(20)22-14-7-10-6-12(14)13-8-15-17(21-15)16(10)13/h2-5,10,12-17H,6-8H2,1H3,(H,19,20)/t10-,12+,13+,14+,15+,16+,17-/m0/s1
InChIKeyIMYVWONTZRQAIQ-SDBLRJOLSA-N
MW299.37 g/mol
LogP3.36
Rot. Bonds2

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

[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate (PubChem CID 98142011) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
PubChem CID98142011
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1
InChIInChI=1S/C18H21NO3/c1-9-2-4-11(5-3-9)19-18(20)22-14-7-10-6-12(14)13-8-15-17(21-15)16(10)13/h2-5,10,12-17H,6-8H2,1H3,(H,19,20)/t10-,12+,13+,14+,15+,16+,17-/m0/s1
InChIKeyIMYVWONTZRQAIQ-SDBLRJOLSA-N
XLogP3.36
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.36
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

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate
CID 5084152
[(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
[(3S,3aR,6S,6aS)-6-[(4-methylphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-(4-methylphenyl)carbamate
CID 11923061
[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate
CID 156602499
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
(3-aminocyclobutyl) N-(4-methylphenyl)carbamate
CID 79346677
[(1R,3R,7R)-3-tricyclo[3.2.1.02,7]octanyl] N-phenylcarbamate
CID 98073845
[dimethyl(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silyl]oxy-dimethyl-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silane
CID 102243381
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884156
amino N-(4-methylphenyl)carbamate
CID 22737872
[(3S,3aR,6R,6aS)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate
CID 11913065

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(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) is [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)O[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1.
What is the InChIKey of [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate?
The InChIKey is IMYVWONTZRQAIQ-SDBLRJOLSA-N. The full InChI is InChI=1S/C18H21NO3/c1-9-2-4-11(5-3-9)19-18(20)22-14-7-10-6-12(14)13-8-15-17(21-15)16(10)13/h2-5,10,12-17H,6-8H2,1H3,(H,19,20)/t10-,12+,13+,14+,15+,16+,17-/m0/s1.
What are the key properties of [(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate?
[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.36, 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,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 98142011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).