CID 163810330

C20H30BN2O5 — CID 163810330

IUPAC—
SMILESNC(CN1CC(Oc2ccc(CC[B]O)c(O)c2C(=O)O)C1)C1CCCCC1
InChIInChI=1S/C20H30BN2O5/c22-16(13-4-2-1-3-5-13)12-23-10-15(11-23)28-17-7-6-14(8-9-21-27)19(24)18(17)20(25)26/h6-7,13,15-16,24,27H,1-5,8-12,22H2,(H,25,26)
InChIKeyRPPYXQQVAZHSBU-UHFFFAOYSA-N
MW389.28 g/mol
LogP1.63
Rot. Bonds9

About CID 163810330

CID 163810330 (PubChem CID 163810330) has the molecular formula C20H30BN2O5 and a molecular weight of 389.28 g/mol.

Molecular Properties

Compound NameCID 163810330
PubChem CID163810330
Molecular FormulaC20H30BN2O5
Molecular Weight389.28 g/mol
Exact Mass389.22
IUPAC Name—
SMILESNC(CN1CC(Oc2ccc(CC[B]O)c(O)c2C(=O)O)C1)C1CCCCC1
InChIInChI=1S/C20H30BN2O5/c22-16(13-4-2-1-3-5-13)12-23-10-15(11-23)28-17-7-6-14(8-9-21-27)19(24)18(17)20(25)26/h6-7,13,15-16,24,27H,1-5,8-12,22H2,(H,25,26)
InChIKeyRPPYXQQVAZHSBU-UHFFFAOYSA-N
XLogP1.63
TPSA116.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 157079309
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
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6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
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CID 163584406
CID 163584406
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
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6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
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3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 163810330?
The IUPAC name of CID 163810330 (CID 163810330) is not available.
What is the SMILES notation for CID 163810330?
The canonical SMILES for CID 163810330 is NC(CN1CC(Oc2ccc(CC[B]O)c(O)c2C(=O)O)C1)C1CCCCC1.
What is the InChIKey of CID 163810330?
The InChIKey is RPPYXQQVAZHSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN2O5/c22-16(13-4-2-1-3-5-13)12-23-10-15(11-23)28-17-7-6-14(8-9-21-27)19(24)18(17)20(25)26/h6-7,13,15-16,24,27H,1-5,8-12,22H2,(H,25,26).
What are the key properties of CID 163810330?
CID 163810330 has a molecular weight of 389.28 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163810330 is sourced from PubChem (CID 163810330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).