[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate

C19H23N3O4 — CID 98764648

IUPAC[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)n[nH]1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H23N3O4/c1-11(14-8-12-4-5-13(14)7-12)20-18(23)10-26-19(24)16-9-15(21-22-16)17-3-2-6-25-17/h2-3,6,9,11-14H,4-5,7-8,10H2,1H3,(H,20,23)(H,21,22)/t11-,12+,13+,14-/m1/s1
InChIKeyBVTHRBLHJMRLDY-ZOBORPQBSA-N
MW357.41 g/mol
LogP2.77
Rot. Bonds6

About [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate

[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 98764648) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID98764648
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)n[nH]1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H23N3O4/c1-11(14-8-12-4-5-13(14)7-12)20-18(23)10-26-19(24)16-9-15(21-22-16)17-3-2-6-25-17/h2-3,6,9,11-14H,4-5,7-8,10H2,1H3,(H,20,23)(H,21,22)/t11-,12+,13+,14-/m1/s1
InChIKeyBVTHRBLHJMRLDY-ZOBORPQBSA-N
XLogP2.77
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

[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-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2368094
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 3331177
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 98619515
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342750
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443065
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 98285207
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 98603130
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [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) is [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate is C[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)n[nH]1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is BVTHRBLHJMRLDY-ZOBORPQBSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-11(14-8-12-4-5-13(14)7-12)20-18(23)10-26-19(24)16-9-15(21-22-16)17-3-2-6-25-17/h2-3,6,9,11-14H,4-5,7-8,10H2,1H3,(H,20,23)(H,21,22)/t11-,12+,13+,14-/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 98764648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).