ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate

C20H27NO5 — CID 70469515

IUPACethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)[C@@]12C[C@H](OCc3ccccc3)[C@@](C)(C1)OC2(C)C
InChIInChI=1S/C20H27NO5/c1-5-24-17(23)21-16(22)20-11-15(19(4,13-20)26-18(20,2)3)25-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,21,22,23)/t15-,19+,20+/m0/s1
InChIKeyJEHSQJGCNARXCH-CWFSZBLJSA-N
MW361.44 g/mol
LogP3.19
Rot. Bonds5

About ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate

ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate (PubChem CID 70469515) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate
PubChem CID70469515
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)[C@@]12C[C@H](OCc3ccccc3)[C@@](C)(C1)OC2(C)C
InChIInChI=1S/C20H27NO5/c1-5-24-17(23)21-16(22)20-11-15(19(4,13-20)26-18(20,2)3)25-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,21,22,23)/t15-,19+,20+/m0/s1
InChIKeyJEHSQJGCNARXCH-CWFSZBLJSA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate with MolForge

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Related Compounds

1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70469630
(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70456584
benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 70456066
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide
CID 102246731
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
benzyl N-[(2S)-2-methylpyrrolidine-2-carbonyl]carbamate
CID 141351326
(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
CID 70442331
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
methyl N-[(1S,2S)-1-(aminomethyl)-2-phenylmethoxycyclopropyl]-N-benzylcarbamate
CID 90322630

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate?
The IUPAC name of ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate (CID 70469515) is ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate?
The canonical SMILES for ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate is CCOC(=O)NC(=O)[C@@]12C[C@H](OCc3ccccc3)[C@@](C)(C1)OC2(C)C.
What is the InChIKey of ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate?
The InChIKey is JEHSQJGCNARXCH-CWFSZBLJSA-N. The full InChI is InChI=1S/C20H27NO5/c1-5-24-17(23)21-16(22)20-11-15(19(4,13-20)26-18(20,2)3)25-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,21,22,23)/t15-,19+,20+/m0/s1.
What are the key properties of ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate?
ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate is sourced from PubChem (CID 70469515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).