benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate

C18H23NO5 — CID 123278587

IUPACbenzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
SMILESCOC(=O)NC(C(=O)OCc1ccccc1)C1CC2CCC(C1)O2
InChIInChI=1S/C18H23NO5/c1-22-18(21)19-16(13-9-14-7-8-15(10-13)24-14)17(20)23-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,19,21)
InChIKeyQXXOMWJCYNPZJG-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.41
Rot. Bonds5

About benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate

benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate (PubChem CID 123278587) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
PubChem CID123278587
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namebenzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
SMILESCOC(=O)NC(C(=O)OCc1ccccc1)C1CC2CCC(C1)O2
InChIInChI=1S/C18H23NO5/c1-22-18(21)19-16(13-9-14-7-8-15(10-13)24-14)17(20)23-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,19,21)
InChIKeyQXXOMWJCYNPZJG-UHFFFAOYSA-N
XLogP2.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
benzyl N-[2-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
CID 171936856
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
N-phenylmethoxy-8-oxabicyclo[3.2.1]octane-3-carboxamide
CID 142647733
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 90299544
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
The IUPAC name of benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate (CID 123278587) is benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate.
What is the SMILES notation for benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
The canonical SMILES for benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate is COC(=O)NC(C(=O)OCc1ccccc1)C1CC2CCC(C1)O2.
What is the InChIKey of benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
The InChIKey is QXXOMWJCYNPZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-22-18(21)19-16(13-9-14-7-8-15(10-13)24-14)17(20)23-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,19,21).
What are the key properties of benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate has a molecular weight of 333.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate is sourced from PubChem (CID 123278587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).