N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide

C14H18N2O4 — CID 2404747

IUPACN-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H18N2O4/c1-8(11-7-9-2-3-10(11)6-9)15-14(17)12-4-5-13(20-12)16(18)19/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,17)/t8-,9-,10+,11-/m0/s1
InChIKeyKTTCCWLVXJXHBZ-MMWGEVLESA-N
MW278.31 g/mol
LogP2.74
Rot. Bonds4

About N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide

N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 2404747) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
PubChem CID2404747
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H18N2O4/c1-8(11-7-9-2-3-10(11)6-9)15-14(17)12-4-5-13(20-12)16(18)19/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,17)/t8-,9-,10+,11-/m0/s1
InChIKeyKTTCCWLVXJXHBZ-MMWGEVLESA-N
XLogP2.74
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 98422492
N-[(1R)-1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
CID 7269076
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
5-(benzenesulfonylmethyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]furan-2-carboxamide
CID 51157629
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 98421287

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide (CID 2404747) is N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide is C[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is KTTCCWLVXJXHBZ-MMWGEVLESA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(11-7-9-2-3-10(11)6-9)15-14(17)12-4-5-13(20-12)16(18)19/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,17)/t8-,9-,10+,11-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide?
N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2404747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).