(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol

C19H21ClN2O4 — CID 124865478

IUPAC(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
SMILESCCO[C@H](O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C19H21ClN2O4/c1-2-26-19(23)17-15(12-6-4-3-5-7-12)18(22(24)25)16(21-17)13-8-10-14(20)11-9-13/h3-11,15-19,21,23H,2H2,1H3/t15-,16-,17-,18+,19+/m1/s1
InChIKeyRTTHNEXNTOBPTG-QQXKLLMISA-N
MW376.84 g/mol
LogP3.14
Rot. Bonds6

About (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol

(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol (PubChem CID 124865478) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol.

Molecular Properties

Compound Name(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
PubChem CID124865478
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
SMILESCCO[C@H](O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C19H21ClN2O4/c1-2-26-19(23)17-15(12-6-4-3-5-7-12)18(22(24)25)16(21-17)13-8-10-14(20)11-9-13/h3-11,15-19,21,23H,2H2,1H3/t15-,16-,17-,18+,19+/m1/s1
InChIKeyRTTHNEXNTOBPTG-QQXKLLMISA-N
XLogP3.14
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 3402761
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 135027092
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
methyl (2S,3S,4S,5S)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096890
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219511
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 16718113

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol?
The IUPAC name of (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol (CID 124865478) is (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol.
What is the SMILES notation for (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol?
The canonical SMILES for (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol is CCO[C@H](O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol?
The InChIKey is RTTHNEXNTOBPTG-QQXKLLMISA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-2-26-19(23)17-15(12-6-4-3-5-7-12)18(22(24)25)16(21-17)13-8-10-14(20)11-9-13/h3-11,15-19,21,23H,2H2,1H3/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol?
(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol has a molecular weight of 376.84 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol is sourced from PubChem (CID 124865478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).