ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate

C17H21NO4 — CID 102388232

IUPACethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(=O)N(Cc3ccc(OC)cc3)[C@H]21
InChIInChI=1S/C17H21NO4/c1-3-22-17(20)15-13-8-9-14(19)18(16(13)15)10-11-4-6-12(21-2)7-5-11/h4-7,13,15-16H,3,8-10H2,1-2H3/t13-,15-,16-/m1/s1
InChIKeyDMNAFPHLQSWEAJ-FVQBIDKESA-N
MW303.36 g/mol
LogP2.00
Rot. Bonds5

About ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate

ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 102388232) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID102388232
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(=O)N(Cc3ccc(OC)cc3)[C@H]21
InChIInChI=1S/C17H21NO4/c1-3-22-17(20)15-13-8-9-14(19)18(16(13)15)10-11-4-6-12(21-2)7-5-11/h4-7,13,15-16H,3,8-10H2,1-2H3/t13-,15-,16-/m1/s1
InChIKeyDMNAFPHLQSWEAJ-FVQBIDKESA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate with MolForge

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Related Compounds

(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
CID 56954559
ethyl 1-[(4-methoxyphenyl)methyl]-4-oxopiperidine-2-carboxylate
CID 70117021
1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146469723
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
ethyl 2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]cyclopropane-1-carboxylate
CID 135345499
N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 174937980
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
CID 42472873
ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
CID 134841852
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate (CID 102388232) is ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2CCC(=O)N(Cc3ccc(OC)cc3)[C@H]21.
What is the InChIKey of ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is DMNAFPHLQSWEAJ-FVQBIDKESA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-22-17(20)15-13-8-9-14(19)18(16(13)15)10-11-4-6-12(21-2)7-5-11/h4-7,13,15-16H,3,8-10H2,1-2H3/t13-,15-,16-/m1/s1.
What are the key properties of ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 102388232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).