4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide

C15H21N3O3 — CID 97256310

IUPAC4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESCC[C@H]1CC[C@H](C)N1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-3-13-7-4-10(2)17(13)9-12-6-5-11(15(16)19)8-14(12)18(20)21/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H2,16,19)/t10-,13-/m0/s1
InChIKeyQYLBLLXQDKYNPC-GWCFXTLKSA-N
MW291.35 g/mol
LogP2.46
Rot. Bonds5

About 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide

4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 97256310) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
PubChem CID97256310
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESCC[C@H]1CC[C@H](C)N1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-3-13-7-4-10(2)17(13)9-12-6-5-11(15(16)19)8-14(12)18(20)21/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H2,16,19)/t10-,13-/m0/s1
InChIKeyQYLBLLXQDKYNPC-GWCFXTLKSA-N
XLogP2.46
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.46
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

4-ethyl-3-nitrobenzamide
CID 57169483
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 83221769
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
1-[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 83136835
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 86924991

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide (CID 97256310) is 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide is CC[C@H]1CC[C@H](C)N1Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is QYLBLLXQDKYNPC-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-13-7-4-10(2)17(13)9-12-6-5-11(15(16)19)8-14(12)18(20)21/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H2,16,19)/t10-,13-/m0/s1.
What are the key properties of 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide?
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 97256310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).