CID 163488010

C16H22BN2O6 — CID 163488010

IUPAC—
SMILESNCC1(N2CC(Oc3ccc(CC[B]O)c(O)c3C(=O)O)C2)COC1
InChIInChI=1S/C16H22BN2O6/c18-7-16(8-24-9-16)19-5-11(6-19)25-12-2-1-10(3-4-17-23)14(20)13(12)15(21)22/h1-2,11,20,23H,3-9,18H2,(H,21,22)
InChIKeyVTPVYLOVOIMIBV-UHFFFAOYSA-N
MW349.17 g/mol
LogP-0.55
Rot. Bonds8

About CID 163488010

CID 163488010 (PubChem CID 163488010) has the molecular formula C16H22BN2O6 and a molecular weight of 349.17 g/mol.

Molecular Properties

Compound NameCID 163488010
PubChem CID163488010
Molecular FormulaC16H22BN2O6
Molecular Weight349.17 g/mol
Exact Mass349.16
IUPAC Name—
SMILESNCC1(N2CC(Oc3ccc(CC[B]O)c(O)c3C(=O)O)C2)COC1
InChIInChI=1S/C16H22BN2O6/c18-7-16(8-24-9-16)19-5-11(6-19)25-12-2-1-10(3-4-17-23)14(20)13(12)15(21)22/h1-2,11,20,23H,3-9,18H2,(H,21,22)
InChIKeyVTPVYLOVOIMIBV-UHFFFAOYSA-N
XLogP-0.55
TPSA125.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 163810330
CID 163810330
3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
CID 163817491
CID 163817491
2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
CID 175080867
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837
CID 163817492
CID 163817492
CID 172851841
CID 172851841
6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 150980184
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 159210416
3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 152568012
CID 163584406
CID 163584406

Frequently Asked Questions

What is the IUPAC name of CID 163488010?
The IUPAC name of CID 163488010 (CID 163488010) is not available.
What is the SMILES notation for CID 163488010?
The canonical SMILES for CID 163488010 is NCC1(N2CC(Oc3ccc(CC[B]O)c(O)c3C(=O)O)C2)COC1.
What is the InChIKey of CID 163488010?
The InChIKey is VTPVYLOVOIMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN2O6/c18-7-16(8-24-9-16)19-5-11(6-19)25-12-2-1-10(3-4-17-23)14(20)13(12)15(21)22/h1-2,11,20,23H,3-9,18H2,(H,21,22).
What are the key properties of CID 163488010?
CID 163488010 has a molecular weight of 349.17 g/mol, XLogP of -0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163488010 is sourced from PubChem (CID 163488010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).