(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine

C25H21Cl2N3O4 — CID 87082754

IUPAC(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CC3)cc2)ccc1Cl
InChIInChI=1S/C25H21Cl2N3O4/c26-20-9-5-17(13-24(20)29(31)32)22-11-12-23(18-6-10-21(27)25(14-18)30(33)34)28(22)19-7-3-16(4-8-19)15-1-2-15/h3-10,13-15,22-23H,1-2,11-12H2/t22-,23-/m1/s1
InChIKeyNMESJGKIKBZMJV-DHIUTWEWSA-N
MW498.37 g/mol
LogP7.77
Rot. Bonds6

About (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine (PubChem CID 87082754) has the molecular formula C25H21Cl2N3O4 and a molecular weight of 498.37 g/mol. Its IUPAC name is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine
PubChem CID87082754
Molecular FormulaC25H21Cl2N3O4
Molecular Weight498.37 g/mol
Exact Mass497.09
IUPAC Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CC3)cc2)ccc1Cl
InChIInChI=1S/C25H21Cl2N3O4/c26-20-9-5-17(13-24(20)29(31)32)22-11-12-23(18-6-10-21(27)25(14-18)30(33)34)28(22)19-7-3-16(4-8-19)15-1-2-15/h3-10,13-15,22-23H,1-2,11-12H2/t22-,23-/m1/s1
InChIKeyNMESJGKIKBZMJV-DHIUTWEWSA-N
XLogP7.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 57.77
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine?
The IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine (CID 87082754) is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine?
The canonical SMILES for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CC3)cc2)ccc1Cl.
What is the InChIKey of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine?
The InChIKey is NMESJGKIKBZMJV-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4/c26-20-9-5-17(13-24(20)29(31)32)22-11-12-23(18-6-10-21(27)25(14-18)30(33)34)28(22)19-7-3-16(4-8-19)15-1-2-15/h3-10,13-15,22-23H,1-2,11-12H2/t22-,23-/m1/s1.
What are the key properties of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine?
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine has a molecular weight of 498.37 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropylphenyl)pyrrolidine is sourced from PubChem (CID 87082754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).