methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C18H20N2O4 — CID 124853790

IUPACmethyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O4/c1-23-18(22)16-12-4-5-13(8-12)17(16)20-15(21)10-24-14-6-2-11(9-19)3-7-14/h2-3,6-7,12-13,16-17H,4-5,8,10H2,1H3,(H,20,21)/t12-,13-,16+,17+/m0/s1
InChIKeyWOZHKSLKSOSHDI-WRFANHODSA-N
MW328.37 g/mol
LogP1.64
Rot. Bonds5

About methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124853790) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124853790
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O4/c1-23-18(22)16-12-4-5-13(8-12)17(16)20-15(21)10-24-14-6-2-11(9-19)3-7-14/h2-3,6-7,12-13,16-17H,4-5,8,10H2,1H3,(H,20,21)/t12-,13-,16+,17+/m0/s1
InChIKeyWOZHKSLKSOSHDI-WRFANHODSA-N
XLogP1.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-(3-ethoxycyclobutyl)acetamide
CID 102610591
2-(4-cyanophenoxy)-N-(3-ethylsulfanylcyclopentyl)acetamide
CID 103709536
N-(2-adamantyl)-2-(4-methoxyphenoxy)acetamide
CID 883714
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
2-(4-cyanophenoxy)-N'-[(3S)-3-methylcyclohexen-1-yl]acetohydrazide
CID 2379236
2-(4-cyanophenoxy)-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 51076291
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
2-(1-adamantyl)-N'-[2-(4-cyanophenoxy)acetyl]acetohydrazide
CID 7917946
2-(4-cyanophenoxy)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 46510338
ethyl N-[[2-(4-cyanophenoxy)acetyl]amino]carbamate
CID 7978445

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124853790) is methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WOZHKSLKSOSHDI-WRFANHODSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-18(22)16-12-4-5-13(8-12)17(16)20-15(21)10-24-14-6-2-11(9-19)3-7-14/h2-3,6-7,12-13,16-17H,4-5,8,10H2,1H3,(H,20,21)/t12-,13-,16+,17+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124853790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).