4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide

C18H25N3O4 — CID 98762367

IUPAC4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2C[C@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c19-18(23)13-6-7-14(17(8-13)21(24)25)10-20-11-15(22)9-16(20)12-4-2-1-3-5-12/h6-8,12,15-16,22H,1-5,9-11H2,(H2,19,23)/t15-,16+/m1/s1
InChIKeyHSDDHTXPQRHETP-CVEARBPZSA-N
MW347.42 g/mol
LogP2.21
Rot. Bonds5

About 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide

4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 98762367) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
PubChem CID98762367
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2C[C@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c19-18(23)13-6-7-14(17(8-13)21(24)25)10-20-11-15(22)9-16(20)12-4-2-1-3-5-12/h6-8,12,15-16,22H,1-5,9-11H2,(H2,19,23)/t15-,16+/m1/s1
InChIKeyHSDDHTXPQRHETP-CVEARBPZSA-N
XLogP2.21
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 86924991
4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 124799982
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
CID 95903682
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 34702123
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide (CID 98762367) is 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide is NC(=O)c1ccc(CN2C[C@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is HSDDHTXPQRHETP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25N3O4/c19-18(23)13-6-7-14(17(8-13)21(24)25)10-20-11-15(22)9-16(20)12-4-2-1-3-5-12/h6-8,12,15-16,22H,1-5,9-11H2,(H2,19,23)/t15-,16+/m1/s1.
What are the key properties of 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide?
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 347.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 98762367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).