(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone

C19H20N2O5 — CID 99801887

IUPAC(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(O)ccc1[N+](=O)[O-])N1CC[C@@H](COCc2ccccc2)C1
InChIInChI=1S/C19H20N2O5/c22-16-6-7-18(21(24)25)17(10-16)19(23)20-9-8-15(11-20)13-26-12-14-4-2-1-3-5-14/h1-7,10,15,22H,8-9,11-13H2/t15-/m1/s1
InChIKeyLHUGFIDKSJVCBR-OAHLLOKOSA-N
MW356.38 g/mol
LogP2.98
Rot. Bonds6

About (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone

(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 99801887) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID99801887
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(O)ccc1[N+](=O)[O-])N1CC[C@@H](COCc2ccccc2)C1
InChIInChI=1S/C19H20N2O5/c22-16-6-7-18(21(24)25)17(10-16)19(23)20-9-8-15(11-20)13-26-12-14-4-2-1-3-5-14/h1-7,10,15,22H,8-9,11-13H2/t15-/m1/s1
InChIKeyLHUGFIDKSJVCBR-OAHLLOKOSA-N
XLogP2.98
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.98
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-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 119138273
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
(3-chloro-4-hydroxyphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 122149684
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
(2-fluorophenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505160
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527333
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone (CID 99801887) is (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(O)ccc1[N+](=O)[O-])N1CC[C@@H](COCc2ccccc2)C1.
What is the InChIKey of (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LHUGFIDKSJVCBR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-16-6-7-18(21(24)25)17(10-16)19(23)20-9-8-15(11-20)13-26-12-14-4-2-1-3-5-14/h1-7,10,15,22H,8-9,11-13H2/t15-/m1/s1.
What are the key properties of (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 356.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99801887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).