(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride

C36H48ClN3O8 — CID 167646951

IUPAC(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride
SMILESCCOC(C)=O.Cl.O=[N+]([O-])C[C@@H](O)C1CCCC1.O=[N+]([O-])C[C@@H](O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O3.C7H13NO3.C4H8O2.ClH/c28-24(19-27(29)30)23-17-10-18-26(23)25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;9-7(5-8(10)11)6-3-1-2-4-6;1-3-6-4(2)5;/h1-9,11-16,23-24,28H,10,17-19H2;6-7,9H,1-5H2;3H2,1-2H3;1H/t23-,24+;7-;;/m01../s1
InChIKeyDDHIWMFNDQTZFT-FDOOUIAGSA-N
MW686.25 g/mol
LogP5.89
Rot. Bonds11

About (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride

(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride (PubChem CID 167646951) has the molecular formula C36H48ClN3O8 and a molecular weight of 686.25 g/mol. Its IUPAC name is (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride
PubChem CID167646951
Molecular FormulaC36H48ClN3O8
Molecular Weight686.25 g/mol
Exact Mass685.31
IUPAC Name(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride
SMILESCCOC(C)=O.Cl.O=[N+]([O-])C[C@@H](O)C1CCCC1.O=[N+]([O-])C[C@@H](O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O3.C7H13NO3.C4H8O2.ClH/c28-24(19-27(29)30)23-17-10-18-26(23)25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;9-7(5-8(10)11)6-3-1-2-4-6;1-3-6-4(2)5;/h1-9,11-16,23-24,28H,10,17-19H2;6-7,9H,1-5H2;3H2,1-2H3;1H/t23-,24+;7-;;/m01../s1
InChIKeyDDHIWMFNDQTZFT-FDOOUIAGSA-N
XLogP5.89
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde
CID 167620756
(1S)-2-trimethylsilyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol
CID 176747566
2-diphenylphosphoryl-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol
CID 165163748
(4-methoxyphenyl)-[(2S)-1-tritylpyrrolidin-2-yl]methanol
CID 177412112
1-(1-tritylaziridin-2-yl)propan-1-ol
CID 163775047
(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
CID 101201550
N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
CID 131885421
ethyl acetate;2-nitro-N-phenylacetamide
CID 22005956
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 119436820

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride?
The IUPAC name of (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride (CID 167646951) is (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride.
What is the SMILES notation for (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride?
The canonical SMILES for (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride is CCOC(C)=O.Cl.O=[N+]([O-])C[C@@H](O)C1CCCC1.O=[N+]([O-])C[C@@H](O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride?
The InChIKey is DDHIWMFNDQTZFT-FDOOUIAGSA-N. The full InChI is InChI=1S/C25H26N2O3.C7H13NO3.C4H8O2.ClH/c28-24(19-27(29)30)23-17-10-18-26(23)25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;9-7(5-8(10)11)6-3-1-2-4-6;1-3-6-4(2)5;/h1-9,11-16,23-24,28H,10,17-19H2;6-7,9H,1-5H2;3H2,1-2H3;1H/t23-,24+;7-;;/m01../s1.
What are the key properties of (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride?
(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride has a molecular weight of 686.25 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride is sourced from PubChem (CID 167646951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).