1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone

C14H18N2O4 — CID 99850697

IUPAC1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone
SMILESCc1c(CC(=O)N2CC[C@H](CO)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-12(3-2-4-13(10)16(19)20)7-14(18)15-6-5-11(8-15)9-17/h2-4,11,17H,5-9H2,1H3/t11-/m0/s1
InChIKeyZTRJSHSRGHEUCD-NSHDSACASA-N
MW278.31 g/mol
LogP1.29
Rot. Bonds4

About 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone

1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone (PubChem CID 99850697) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone
PubChem CID99850697
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone
SMILESCc1c(CC(=O)N2CC[C@H](CO)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-12(3-2-4-13(10)16(19)20)7-14(18)15-6-5-11(8-15)9-17/h2-4,11,17H,5-9H2,1H3/t11-/m0/s1
InChIKeyZTRJSHSRGHEUCD-NSHDSACASA-N
XLogP1.29
TPSA83.68 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 ≤ 51.29
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

[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823799
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 81209298
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 120727725
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone (CID 99850697) is 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone is Cc1c(CC(=O)N2CC[C@H](CO)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone?
The InChIKey is ZTRJSHSRGHEUCD-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-12(3-2-4-13(10)16(19)20)7-14(18)15-6-5-11(8-15)9-17/h2-4,11,17H,5-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone?
1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 99850697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).