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

C19H23NO4 — CID 124919307

IUPAC[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate
SMILESCCOc1cccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@H]4[C@H]32)c1
InChIInChI=1S/C19H23NO4/c1-2-22-12-5-3-4-11(8-12)20-19(21)24-15-7-10-6-13(15)14-9-16-18(23-16)17(10)14/h3-5,8,10,13-18H,2,6-7,9H2,1H3,(H,20,21)/t10-,13+,14+,15-,16+,17-,18-/m1/s1
InChIKeyTTWBJLXTVXWETO-SJOOKJJESA-N
MW329.40 g/mol
LogP3.45
Rot. Bonds4

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

[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate (PubChem CID 124919307) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate
PubChem CID124919307
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate
SMILESCCOc1cccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@H]4[C@H]32)c1
InChIInChI=1S/C19H23NO4/c1-2-22-12-5-3-4-11(8-12)20-19(21)24-15-7-10-6-13(15)14-9-16-18(23-16)17(10)14/h3-5,8,10,13-18H,2,6-7,9H2,1H3,(H,20,21)/t10-,13+,14+,15-,16+,17-,18-/m1/s1
InChIKeyTTWBJLXTVXWETO-SJOOKJJESA-N
XLogP3.45
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride
CID 44724162
1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
CID 44722400
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
(2R,5S)-5-[(3-ethoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944592
[(2S)-2-(diethylamino)cyclopentyl] N-(3-pentoxyphenyl)carbamate
CID 10338704
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
CID 53461527
[(1R,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 25408044
[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 11896849

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate?
The IUPAC name of [(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) is [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate.
What is the SMILES notation for [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate?
The canonical SMILES for [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate is CCOc1cccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@H]4[C@H]32)c1.
What is the InChIKey of [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate?
The InChIKey is TTWBJLXTVXWETO-SJOOKJJESA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-22-12-5-3-4-11(8-12)20-19(21)24-15-7-10-6-13(15)14-9-16-18(23-16)17(10)14/h3-5,8,10,13-18H,2,6-7,9H2,1H3,(H,20,21)/t10-,13+,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate?
[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate has a molecular weight of 329.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate is sourced from PubChem (CID 124919307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).