CID 89352683

C16H16BN3O3S — CID 89352683

IUPAC—
SMILES[B]c1cnc(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H16BN3O3S/c17-13-9-18-15(24-13)19-14(21)12-7-4-8-20(12)16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,18,19,21)/t12-/m0/s1
InChIKeyDWKKSZQHHUZBNP-LBPRGKRZSA-N
MW341.20 g/mol
LogP1.68
Rot. Bonds4

About CID 89352683

CID 89352683 (PubChem CID 89352683) has the molecular formula C16H16BN3O3S and a molecular weight of 341.20 g/mol.

Molecular Properties

Compound NameCID 89352683
PubChem CID89352683
Molecular FormulaC16H16BN3O3S
Molecular Weight341.20 g/mol
Exact Mass341.10
IUPAC Name—
SMILES[B]c1cnc(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H16BN3O3S/c17-13-9-18-15(24-13)19-14(21)12-7-4-8-20(12)16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,18,19,21)/t12-/m0/s1
InChIKeyDWKKSZQHHUZBNP-LBPRGKRZSA-N
XLogP1.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
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benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24738047
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697

Frequently Asked Questions

What is the IUPAC name of CID 89352683?
The IUPAC name of CID 89352683 (CID 89352683) is not available.
What is the SMILES notation for CID 89352683?
The canonical SMILES for CID 89352683 is [B]c1cnc(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)s1.
What is the InChIKey of CID 89352683?
The InChIKey is DWKKSZQHHUZBNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BN3O3S/c17-13-9-18-15(24-13)19-14(21)12-7-4-8-20(12)16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,18,19,21)/t12-/m0/s1.
What are the key properties of CID 89352683?
CID 89352683 has a molecular weight of 341.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89352683 is sourced from PubChem (CID 89352683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).