4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide

C15H21N3O4 — CID 96538885

IUPAC4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
SMILESCOC[C@H]1CCCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O4/c1-22-10-11-3-2-6-17(8-11)9-13-5-4-12(15(16)19)7-14(13)18(20)21/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,16,19)/t11-/m0/s1
InChIKeyJGDNBOXLTBIROV-NSHDSACASA-N
MW307.35 g/mol
LogP1.55
Rot. Bonds6

About 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide

4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 96538885) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
PubChem CID96538885
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
SMILESCOC[C@H]1CCCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O4/c1-22-10-11-3-2-6-17(8-11)9-13-5-4-12(15(16)19)7-14(13)18(20)21/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,16,19)/t11-/m0/s1
InChIKeyJGDNBOXLTBIROV-NSHDSACASA-N
XLogP1.55
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.55
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

4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
CID 95903682
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 60504525
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 86924991
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide (CID 96538885) is 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide is COC[C@H]1CCCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is JGDNBOXLTBIROV-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-10-11-3-2-6-17(8-11)9-13-5-4-12(15(16)19)7-14(13)18(20)21/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,16,19)/t11-/m0/s1.
What are the key properties of 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide?
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 96538885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).