N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C21H24N2O5 — CID 98422492

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H24N2O5/c1-13(17-11-14-6-7-15(17)10-14)22-21(24)20-9-8-16(28-20)12-27-19-5-3-2-4-18(19)23(25)26/h2-5,8-9,13-15,17H,6-7,10-12H2,1H3,(H,22,24)/t13-,14-,15-,17+/m0/s1
InChIKeyPKMHMFHJFCRIFU-QBYUYEEZSA-N
MW384.43 g/mol
LogP4.32
Rot. Bonds7

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 98422492) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID98422492
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H24N2O5/c1-13(17-11-14-6-7-15(17)10-14)22-21(24)20-9-8-16(28-20)12-27-19-5-3-2-4-18(19)23(25)26/h2-5,8-9,13-15,17H,6-7,10-12H2,1H3,(H,22,24)/t13-,14-,15-,17+/m0/s1
InChIKeyPKMHMFHJFCRIFU-QBYUYEEZSA-N
XLogP4.32
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 98421287
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19580094
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19463742
N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 2404747
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450842
5-(benzenesulfonylmethyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]furan-2-carboxamide
CID 51157629
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446361
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-bromofuran-2-carboxamide
CID 1292970
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromofuran-2-carboxamide
CID 2932972
N-(cyclododecylideneamino)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5243847
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 98422492) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is C[C@H](NC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is PKMHMFHJFCRIFU-QBYUYEEZSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(17-11-14-6-7-15(17)10-14)22-21(24)20-9-8-16(28-20)12-27-19-5-3-2-4-18(19)23(25)26/h2-5,8-9,13-15,17H,6-7,10-12H2,1H3,(H,22,24)/t13-,14-,15-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 98422492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).