ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate

C18H22N2O5 — CID 94140930

IUPACethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)C1
InChIInChI=1S/C18H22N2O5/c1-2-24-18(23)19-13-7-5-9-20(11-13)16(21)15-10-12-6-3-4-8-14(12)17(22)25-15/h3-4,6,8,13,15H,2,5,7,9-11H2,1H3,(H,19,23)/t13-,15-/m1/s1
InChIKeyCYWCLPHXOCUODP-UKRRQHHQSA-N
MW346.38 g/mol
LogP1.51
Rot. Bonds3

About ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate

ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate (PubChem CID 94140930) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate
PubChem CID94140930
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)C1
InChIInChI=1S/C18H22N2O5/c1-2-24-18(23)19-13-7-5-9-20(11-13)16(21)15-10-12-6-3-4-8-14(12)17(22)25-15/h3-4,6,8,13,15H,2,5,7,9-11H2,1H3,(H,19,23)/t13-,15-/m1/s1
InChIKeyCYWCLPHXOCUODP-UKRRQHHQSA-N
XLogP1.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[(3R)-1-[(2R)-oxolane-2-carbonyl]piperidin-3-yl]carbamate
CID 94183634
3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 51213750
ethyl N-[1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidin-3-yl]carbamate
CID 55748074
ethyl N-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]carbamate
CID 75417290
ethyl N-[(3S)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]carbamate
CID 94825031
ethyl N-[(3S)-1-(2H-chromene-3-carbonyl)piperidin-3-yl]carbamate
CID 95311873
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
ethyl N-[1-(3-aminopropanoyl)piperidin-3-yl]carbamate
CID 54873265
ethyl N-[1-(2-aminocyclopentanecarbonyl)piperidin-3-yl]carbamate
CID 64822043
ethyl N-[(3R)-1-(2-naphthalen-1-ylethylcarbamoyl)piperidin-3-yl]carbamate
CID 94112463
ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
CID 30847737
ethyl N-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]carbamate
CID 55915043

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate (CID 94140930) is ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate is CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)C1.
What is the InChIKey of ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is CYWCLPHXOCUODP-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-24-18(23)19-13-7-5-9-20(11-13)16(21)15-10-12-6-3-4-8-14(12)17(22)25-15/h3-4,6,8,13,15H,2,5,7,9-11H2,1H3,(H,19,23)/t13-,15-/m1/s1.
What are the key properties of ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate?
ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 346.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 94140930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).