[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C24H28N2O5 — CID 98619515

IUPAC[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1NC(=O)c1ccco1
InChIInChI=1S/C24H28N2O5/c1-14-5-7-18(12-20(14)26-23(28)21-4-3-9-30-21)24(29)31-13-22(27)25-15(2)19-11-16-6-8-17(19)10-16/h3-5,7,9,12,15-17,19H,6,8,10-11,13H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+,17+,19+/m1/s1
InChIKeyWNYMCIIHRICFTQ-DFEOGRTESA-N
MW424.50 g/mol
LogP3.94
Rot. Bonds7

About [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 98619515) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID98619515
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1NC(=O)c1ccco1
InChIInChI=1S/C24H28N2O5/c1-14-5-7-18(12-20(14)26-23(28)21-4-3-9-30-21)24(29)31-13-22(27)25-15(2)19-11-16-6-8-17(19)10-16/h3-5,7,9,12,15-17,19H,6,8,10-11,13H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+,17+,19+/m1/s1
InChIKeyWNYMCIIHRICFTQ-DFEOGRTESA-N
XLogP3.94
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318368
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605528
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4858769
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2357454
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605555
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 98764648
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 98764646
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
ethyl 2-[[2-[3-(furan-2-carbonylamino)-4-methylbenzoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3914657

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 98619515) is [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is WNYMCIIHRICFTQ-DFEOGRTESA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14-5-7-18(12-20(14)26-23(28)21-4-3-9-30-21)24(29)31-13-22(27)25-15(2)19-11-16-6-8-17(19)10-16/h3-5,7,9,12,15-17,19H,6,8,10-11,13H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+,17+,19+/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 424.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 98619515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).