trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C23H27NO5 — CID 9230416

IUPACtrans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCOc1cc(CN(C)C(=O)COC(=O)[C@@H]2C[C@H]2C)ccc1OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-16-11-19(16)23(26)29-15-22(25)24(2)13-18-9-10-20(21(12-18)27-3)28-14-17-7-5-4-6-8-17/h4-10,12,16,19H,11,13-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyXYVKEHRIPNHUEE-VQIMIIECSA-N
MW397.47 g/mol
LogP3.43
Rot. Bonds9

About trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230416) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230416
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nametrans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCOc1cc(CN(C)C(=O)COC(=O)[C@@H]2C[C@H]2C)ccc1OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-16-11-19(16)23(26)29-15-22(25)24(2)13-18-9-10-20(21(12-18)27-3)28-14-17-7-5-4-6-8-17/h4-10,12,16,19H,11,13-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyXYVKEHRIPNHUEE-VQIMIIECSA-N
XLogP3.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290865
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CID 9118265
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 9468010
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylacetamide
CID 17430469
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylacetamide
CID 17406007
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 55397394
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 27856730
(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013458

Frequently Asked Questions

What is the IUPAC name of trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230416) is trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is COc1cc(CN(C)C(=O)COC(=O)[C@@H]2C[C@H]2C)ccc1OCc1ccccc1.
What is the InChIKey of trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is XYVKEHRIPNHUEE-VQIMIIECSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-11-19(16)23(26)29-15-22(25)24(2)13-18-9-10-20(21(12-18)27-3)28-14-17-7-5-4-6-8-17/h4-10,12,16,19H,11,13-15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).