(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide

C20H18N4O2 — CID 123489231

IUPAC(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1ccc(CO[C@H]2CN[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C20H18N4O2/c1-22-16-6-4-15(5-7-16)13-26-18-10-19(23-12-18)20(25)24-17-8-2-14(11-21)3-9-17/h2-9,18-19,23H,10,12-13H2,(H,24,25)/t18-,19-/m1/s1
InChIKeyBPUGVKJQVHAVAO-RTBURBONSA-N
MW346.39 g/mol
LogP2.99
Rot. Bonds5

About (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide

(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide (PubChem CID 123489231) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide
PubChem CID123489231
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1ccc(CO[C@H]2CN[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C20H18N4O2/c1-22-16-6-4-15(5-7-16)13-26-18-10-19(23-12-18)20(25)24-17-8-2-14(11-21)3-9-17/h2-9,18-19,23H,10,12-13H2,(H,24,25)/t18-,19-/m1/s1
InChIKeyBPUGVKJQVHAVAO-RTBURBONSA-N
XLogP2.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215075
N-(4-cyanophenyl)-4-methylpiperidine-2-carboxamide
CID 114422665
3-[(4-cyanophenyl)methoxy]cyclobutane-1-carboxylic acid
CID 58557319
3-[4-[(4-methoxypyrrolidine-2-carbonyl)amino]phenyl]propanoic acid
CID 115339970
N-(4-butylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214462
4-methoxy-N-(4-propoxyphenyl)pyrrolidine-2-carboxamide
CID 62327297
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
4-hydroxy-N-[4-(propan-2-yloxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 119742872
(2S,4S)-N-[4-(cyclopentyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634548
N-(4-cyanophenyl)-2-methylpiperidine-4-carboxamide
CID 106738623
4-methoxy-N-phenylpyrrolidine-2-carboxamide
CID 61213145
4-N-(4-cyanophenyl)-1-N-[2-(4-fluorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109149126

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide (CID 123489231) is (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(CO[C@H]2CN[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide?
The InChIKey is BPUGVKJQVHAVAO-RTBURBONSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-22-16-6-4-15(5-7-16)13-26-18-10-19(23-12-18)20(25)24-17-8-2-14(11-21)3-9-17/h2-9,18-19,23H,10,12-13H2,(H,24,25)/t18-,19-/m1/s1.
What are the key properties of (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide?
(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123489231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).