CID 163584406

C16H22BN3O5 — CID 163584406

IUPAC—
SMILES[B]CCc1ccc(OC2CN(CCNCC(N)=O)C2)c(C(=O)O)c1O
InChIInChI=1S/C16H22BN3O5/c17-4-3-10-1-2-12(14(15(10)22)16(23)24)25-11-8-20(9-11)6-5-19-7-13(18)21/h1-2,11,19,22H,3-9H2,(H2,18,21)(H,23,24)
InChIKeySPFOCXHJFHXQHI-UHFFFAOYSA-N
MW347.18 g/mol
LogP-0.64
Rot. Bonds10

About CID 163584406

CID 163584406 (PubChem CID 163584406) has the molecular formula C16H22BN3O5 and a molecular weight of 347.18 g/mol.

Molecular Properties

Compound NameCID 163584406
PubChem CID163584406
Molecular FormulaC16H22BN3O5
Molecular Weight347.18 g/mol
Exact Mass347.17
IUPAC Name—
SMILES[B]CCc1ccc(OC2CN(CCNCC(N)=O)C2)c(C(=O)O)c1O
InChIInChI=1S/C16H22BN3O5/c17-4-3-10-1-2-12(14(15(10)22)16(23)24)25-11-8-20(9-11)6-5-19-7-13(18)21/h1-2,11,19,22H,3-9H2,(H2,18,21)(H,23,24)
InChIKeySPFOCXHJFHXQHI-UHFFFAOYSA-N
XLogP-0.64
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 157079309
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CID 163817491
CID 163817492
CID 163817492
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CID 172851841
3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
CID 163810330
CID 163810330
3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid
CID 163455800
6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid
CID 156730258
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
CID 163488010
CID 163488010
6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730191
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837

Frequently Asked Questions

What is the IUPAC name of CID 163584406?
The IUPAC name of CID 163584406 (CID 163584406) is not available.
What is the SMILES notation for CID 163584406?
The canonical SMILES for CID 163584406 is [B]CCc1ccc(OC2CN(CCNCC(N)=O)C2)c(C(=O)O)c1O.
What is the InChIKey of CID 163584406?
The InChIKey is SPFOCXHJFHXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O5/c17-4-3-10-1-2-12(14(15(10)22)16(23)24)25-11-8-20(9-11)6-5-19-7-13(18)21/h1-2,11,19,22H,3-9H2,(H2,18,21)(H,23,24).
What are the key properties of CID 163584406?
CID 163584406 has a molecular weight of 347.18 g/mol, XLogP of -0.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163584406 is sourced from PubChem (CID 163584406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).