(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde

C53H57N3O5 — CID 167620756

IUPAC(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde
SMILESC1CCOC1.O=C[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[N+]([O-])C[C@@H](O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O3.C24H23NO.C4H8O/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;26-19-23-17-10-18-25(23)24(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-2-4-5-3-1/h1-9,11-16,23-24,28H,10,17-19H2;1-9,11-16,19,23H,10,17-18H2;1-4H2/t23-,24+;23-;/m00./s1
InChIKeyMKDOMYVBYPVRGO-AETTYXBNSA-N
MW816.06 g/mol
LogP9.52
Rot. Bonds12

About (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde

(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde (PubChem CID 167620756) has the molecular formula C53H57N3O5 and a molecular weight of 816.06 g/mol. Its IUPAC name is (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde
PubChem CID167620756
Molecular FormulaC53H57N3O5
Molecular Weight816.06 g/mol
Exact Mass815.43
IUPAC Name(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde
SMILESC1CCOC1.O=C[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[N+]([O-])C[C@@H](O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O3.C24H23NO.C4H8O/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;26-19-23-17-10-18-25(23)24(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-2-4-5-3-1/h1-9,11-16,23-24,28H,10,17-19H2;1-9,11-16,19,23H,10,17-18H2;1-4H2/t23-,24+;23-;/m00./s1
InChIKeyMKDOMYVBYPVRGO-AETTYXBNSA-N
XLogP9.52
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde?
The IUPAC name of (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde (CID 167620756) is (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde is C1CCOC1.O=C[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[N+]([O-])C[C@@H](O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde?
The InChIKey is MKDOMYVBYPVRGO-AETTYXBNSA-N. The full InChI is InChI=1S/C25H26N2O3.C24H23NO.C4H8O/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;26-19-23-17-10-18-25(23)24(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-2-4-5-3-1/h1-9,11-16,23-24,28H,10,17-19H2;1-9,11-16,19,23H,10,17-18H2;1-4H2/t23-,24+;23-;/m00./s1.
What are the key properties of (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde?
(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde has a molecular weight of 816.06 g/mol, XLogP of 9.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 167620756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).