cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C16H21NO5 — CID 9230441

IUPACcis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C16H21NO5/c1-11-9-12(11)16(19)22-10-15(18)17-7-8-21-14-6-4-3-5-13(14)20-2/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyQNTSJJPZAOCCRO-NWDGAFQWSA-N
MW307.35 g/mol
LogP1.39
Rot. Bonds8

About cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230441) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID9230441
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namecis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C16H21NO5/c1-11-9-12(11)16(19)22-10-15(18)17-7-8-21-14-6-4-3-5-13(14)20-2/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyQNTSJJPZAOCCRO-NWDGAFQWSA-N
XLogP1.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020724
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8568225
2-(2-ethoxyphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8961000
trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019831
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8540592
2-(2-ethylphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 44669949
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567917
trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008322
N-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)propanamide
CID 51157212

Frequently Asked Questions

What is the IUPAC name of cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 9230441) is cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is COc1ccccc1OCCNC(=O)COC(=O)[C@@H]1C[C@@H]1C.
What is the InChIKey of cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is QNTSJJPZAOCCRO-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-9-12(11)16(19)22-10-15(18)17-7-8-21-14-6-4-3-5-13(14)20-2/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).