(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol

C18H18N2O3 — CID 129164320

IUPAC(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol
SMILESO=[N+]([O-])c1ccc(CC2=NC([C@H](O)c3ccccc3)CC2)cc1
InChIInChI=1S/C18H18N2O3/c21-18(14-4-2-1-3-5-14)17-11-8-15(19-17)12-13-6-9-16(10-7-13)20(22)23/h1-7,9-10,17-18,21H,8,11-12H2/t17?,18-/m1/s1
InChIKeyMSZCNMLZUMALEC-QRWMCTBCSA-N
MW310.35 g/mol
LogP3.47
Rot. Bonds5

About (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol

(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol (PubChem CID 129164320) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol
PubChem CID129164320
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol
SMILESO=[N+]([O-])c1ccc(CC2=NC([C@H](O)c3ccccc3)CC2)cc1
InChIInChI=1S/C18H18N2O3/c21-18(14-4-2-1-3-5-14)17-11-8-15(19-17)12-13-6-9-16(10-7-13)20(22)23/h1-7,9-10,17-18,21H,8,11-12H2/t17?,18-/m1/s1
InChIKeyMSZCNMLZUMALEC-QRWMCTBCSA-N
XLogP3.47
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.47
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

(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol
CID 71606626
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 46513490
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026
2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 75381956
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316

Frequently Asked Questions

What is the IUPAC name of (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol?
The IUPAC name of (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol (CID 129164320) is (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol?
The canonical SMILES for (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol is O=[N+]([O-])c1ccc(CC2=NC([C@H](O)c3ccccc3)CC2)cc1.
What is the InChIKey of (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol?
The InChIKey is MSZCNMLZUMALEC-QRWMCTBCSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(14-4-2-1-3-5-14)17-11-8-15(19-17)12-13-6-9-16(10-7-13)20(22)23/h1-7,9-10,17-18,21H,8,11-12H2/t17?,18-/m1/s1.
What are the key properties of (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol?
(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol has a molecular weight of 310.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol is sourced from PubChem (CID 129164320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).