benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate

C20H21NO3 — CID 165145770

IUPACbenzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
SMILESO=C(NC1CCc2cccc3c2C1CCO3)OCc1ccccc1
InChIInChI=1S/C20H21NO3/c22-20(24-13-14-5-2-1-3-6-14)21-17-10-9-15-7-4-8-18-19(15)16(17)11-12-23-18/h1-8,16-17H,9-13H2,(H,21,22)
InChIKeyHQHZXDTXHHFTAJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.79
Rot. Bonds3

About benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate

benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate (PubChem CID 165145770) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
PubChem CID165145770
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namebenzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
SMILESO=C(NC1CCc2cccc3c2C1CCO3)OCc1ccccc1
InChIInChI=1S/C20H21NO3/c22-20(24-13-14-5-2-1-3-6-14)21-17-10-9-15-7-4-8-18-19(15)16(17)11-12-23-18/h1-8,16-17H,9-13H2,(H,21,22)
InChIKeyHQHZXDTXHHFTAJ-UHFFFAOYSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 167740174
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 54233125
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate?
The IUPAC name of benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate (CID 165145770) is benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate.
What is the SMILES notation for benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate?
The canonical SMILES for benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate is O=C(NC1CCc2cccc3c2C1CCO3)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate?
The InChIKey is HQHZXDTXHHFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-20(24-13-14-5-2-1-3-6-14)21-17-10-9-15-7-4-8-18-19(15)16(17)11-12-23-18/h1-8,16-17H,9-13H2,(H,21,22).
What are the key properties of benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate?
benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate has a molecular weight of 323.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate is sourced from PubChem (CID 165145770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).