[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

C21H29NO4 — CID 98288932

IUPAC[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H29NO4/c1-13-4-5-14(2)19(8-13)25-12-21(24)26-11-20(23)22-15(3)18-10-16-6-7-17(18)9-16/h4-5,8,15-18H,6-7,9-12H2,1-3H3,(H,22,23)/t15-,16-,17-,18+/m0/s1
InChIKeyWRQXBSBPCLDAPH-XLAORIBOSA-N
MW359.47 g/mol
LogP3.17
Rot. Bonds7

About [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 98288932) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID98288932
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H29NO4/c1-13-4-5-14(2)19(8-13)25-12-21(24)26-11-20(23)22-15(3)18-10-16-6-7-17(18)9-16/h4-5,8,15-18H,6-7,9-12H2,1-3H3,(H,22,23)/t15-,16-,17-,18+/m0/s1
InChIKeyWRQXBSBPCLDAPH-XLAORIBOSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364700
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-tert-butyl-4-methylphenoxy)acetamide
CID 50904841
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9336333
[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-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 98289276
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide
CID 98750854
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 98285332
2-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 98688995
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (CID 98288932) is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is WRQXBSBPCLDAPH-XLAORIBOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13-4-5-14(2)19(8-13)25-12-21(24)26-11-20(23)22-15(3)18-10-16-6-7-17(18)9-16/h4-5,8,15-18H,6-7,9-12H2,1-3H3,(H,22,23)/t15-,16-,17-,18+/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 359.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 98288932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).