CID 153377731

C19H29BNO3S — CID 153377731

IUPAC—
SMILESCC(C)(C)OC(=O)N1Cc2ccc([B]OC(C)(C)C(C)(C)S)cc2C1
InChIInChI=1S/C19H29BNO3S/c1-17(2,3)23-16(22)21-11-13-8-9-15(10-14(13)12-21)20-24-18(4,5)19(6,7)25/h8-10,25H,11-12H2,1-7H3
InChIKeyRUVLDECGSAPRED-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.69
Rot. Bonds4

About CID 153377731

CID 153377731 (PubChem CID 153377731) has the molecular formula C19H29BNO3S and a molecular weight of 362.32 g/mol.

Molecular Properties

Compound NameCID 153377731
PubChem CID153377731
Molecular FormulaC19H29BNO3S
Molecular Weight362.32 g/mol
Exact Mass362.20
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1Cc2ccc([B]OC(C)(C)C(C)(C)S)cc2C1
InChIInChI=1S/C19H29BNO3S/c1-17(2,3)23-16(22)21-11-13-8-9-15(10-14(13)12-21)20-24-18(4,5)19(6,7)25/h8-10,25H,11-12H2,1-7H3
InChIKeyRUVLDECGSAPRED-UHFFFAOYSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
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tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
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tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
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tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
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2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 153377731?
The IUPAC name of CID 153377731 (CID 153377731) is not available.
What is the SMILES notation for CID 153377731?
The canonical SMILES for CID 153377731 is CC(C)(C)OC(=O)N1Cc2ccc([B]OC(C)(C)C(C)(C)S)cc2C1.
What is the InChIKey of CID 153377731?
The InChIKey is RUVLDECGSAPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BNO3S/c1-17(2,3)23-16(22)21-11-13-8-9-15(10-14(13)12-21)20-24-18(4,5)19(6,7)25/h8-10,25H,11-12H2,1-7H3.
What are the key properties of CID 153377731?
CID 153377731 has a molecular weight of 362.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153377731 is sourced from PubChem (CID 153377731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).