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

C13H16N2O4 — CID 79028455

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCC[C@H]2CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-11(5-2-6-12(9)15(18)19)13(17)14-7-3-4-10(14)8-16/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyRGVOMQLBILQKPO-JTQLQIEISA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds3

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

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 79028455) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID79028455
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCC[C@H]2CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-11(5-2-6-12(9)15(18)19)13(17)14-7-3-4-10(14)8-16/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyRGVOMQLBILQKPO-JTQLQIEISA-N
XLogP1.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
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

[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 77073022
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 79028455) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCC[C@H]2CO)cccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is RGVOMQLBILQKPO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-11(5-2-6-12(9)15(18)19)13(17)14-7-3-4-10(14)8-16/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 79028455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).