CID 88967564

C15H17BN4O — CID 88967564

IUPAC—
SMILES[B]c1ccc(N2CC[C@H](NC(=O)[C@@H]3CCN3)C2)c(C#N)c1
InChIInChI=1S/C15H17BN4O/c16-11-1-2-14(10(7-11)8-17)20-6-4-12(9-20)19-15(21)13-3-5-18-13/h1-2,7,12-13,18H,3-6,9H2,(H,19,21)/t12-,13-/m0/s1
InChIKeyAHTWKPLEUALKAA-STQMWFEESA-N
MW280.14 g/mol
LogP-0.59
Rot. Bonds3

About CID 88967564

CID 88967564 (PubChem CID 88967564) has the molecular formula C15H17BN4O and a molecular weight of 280.14 g/mol.

Molecular Properties

Compound NameCID 88967564
PubChem CID88967564
Molecular FormulaC15H17BN4O
Molecular Weight280.14 g/mol
Exact Mass280.15
IUPAC Name—
SMILES[B]c1ccc(N2CC[C@H](NC(=O)[C@@H]3CCN3)C2)c(C#N)c1
InChIInChI=1S/C15H17BN4O/c16-11-1-2-14(10(7-11)8-17)20-6-4-12(9-20)19-15(21)13-3-5-18-13/h1-2,7,12-13,18H,3-6,9H2,(H,19,21)/t12-,13-/m0/s1
InChIKeyAHTWKPLEUALKAA-STQMWFEESA-N
XLogP-0.59
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598475
N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77219462
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77496241
(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 67060649
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
N-[1-(2-bromophenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119884405
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342

Frequently Asked Questions

What is the IUPAC name of CID 88967564?
The IUPAC name of CID 88967564 (CID 88967564) is not available.
What is the SMILES notation for CID 88967564?
The canonical SMILES for CID 88967564 is [B]c1ccc(N2CC[C@H](NC(=O)[C@@H]3CCN3)C2)c(C#N)c1.
What is the InChIKey of CID 88967564?
The InChIKey is AHTWKPLEUALKAA-STQMWFEESA-N. The full InChI is InChI=1S/C15H17BN4O/c16-11-1-2-14(10(7-11)8-17)20-6-4-12(9-20)19-15(21)13-3-5-18-13/h1-2,7,12-13,18H,3-6,9H2,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of CID 88967564?
CID 88967564 has a molecular weight of 280.14 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88967564 is sourced from PubChem (CID 88967564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).