[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C22H29NO6 — CID 98364700

IUPAC[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C22H29NO6/c1-13(18-9-15-4-5-17(18)8-15)23-21(25)11-29-22(26)12-28-19-7-6-16(14(2)24)10-20(19)27-3/h6-7,10,13,15,17-18H,4-5,8-9,11-12H2,1-3H3,(H,23,25)/t13-,15+,17+,18-/m0/s1
InChIKeyRJWNUAHGXQGWMA-NZPGVSJUSA-N
MW403.48 g/mol
LogP2.76
Rot. Bonds9

About [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 98364700) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID98364700
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C22H29NO6/c1-13(18-9-15-4-5-17(18)8-15)23-21(25)11-29-22(26)12-28-19-7-6-16(14(2)24)10-20(19)27-3/h6-7,10,13,15,17-18H,4-5,8-9,11-12H2,1-3H3,(H,23,25)/t13-,15+,17+,18-/m0/s1
InChIKeyRJWNUAHGXQGWMA-NZPGVSJUSA-N
XLogP2.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364701
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 98288932
methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 46535842
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902728
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8808309
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 46559779
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 98620309
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate
CID 154834372
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 98364700) is [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is RJWNUAHGXQGWMA-NZPGVSJUSA-N. The full InChI is InChI=1S/C22H29NO6/c1-13(18-9-15-4-5-17(18)8-15)23-21(25)11-29-22(26)12-28-19-7-6-16(14(2)24)10-20(19)27-3/h6-7,10,13,15,17-18H,4-5,8-9,11-12H2,1-3H3,(H,23,25)/t13-,15+,17+,18-/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 403.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 98364700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).