CID 163960412

C16H22BN2O5 — CID 163960412

IUPAC—
SMILESCC(N)(CO)CN1CC(Oc2ccc3c(c2C(=O)O)O[B]CC3)C1
InChIInChI=1S/C16H22BN2O5/c1-16(18,9-20)8-19-6-11(7-19)23-12-3-2-10-4-5-17-24-14(10)13(12)15(21)22/h2-3,11,20H,4-9,18H2,1H3,(H,21,22)
InChIKeyYCHMRLIGFCRYDI-UHFFFAOYSA-N
MW333.17 g/mol
LogP0.13
Rot. Bonds6

About CID 163960412

CID 163960412 (PubChem CID 163960412) has the molecular formula C16H22BN2O5 and a molecular weight of 333.17 g/mol.

Molecular Properties

Compound NameCID 163960412
PubChem CID163960412
Molecular FormulaC16H22BN2O5
Molecular Weight333.17 g/mol
Exact Mass333.16
IUPAC Name—
SMILESCC(N)(CO)CN1CC(Oc2ccc3c(c2C(=O)O)O[B]CC3)C1
InChIInChI=1S/C16H22BN2O5/c1-16(18,9-20)8-19-6-11(7-19)23-12-3-2-10-4-5-17-24-14(10)13(12)15(21)22/h2-3,11,20H,4-9,18H2,1H3,(H,21,22)
InChIKeyYCHMRLIGFCRYDI-UHFFFAOYSA-N
XLogP0.13
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161148054
(4R)-9-[1-(2-amino-2-carboxypropyl)azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039554
(1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 174039453
6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid
CID 174039331
9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343747
disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
CID 175784873
6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730315
6-[1-[(2S)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730344
9-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039185
(1aS,7bR)-5-[1-[(2S)-2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 156730188
(1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 174039377
7-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
CID 142513965

Frequently Asked Questions

What is the IUPAC name of CID 163960412?
The IUPAC name of CID 163960412 (CID 163960412) is not available.
What is the SMILES notation for CID 163960412?
The canonical SMILES for CID 163960412 is CC(N)(CO)CN1CC(Oc2ccc3c(c2C(=O)O)O[B]CC3)C1.
What is the InChIKey of CID 163960412?
The InChIKey is YCHMRLIGFCRYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN2O5/c1-16(18,9-20)8-19-6-11(7-19)23-12-3-2-10-4-5-17-24-14(10)13(12)15(21)22/h2-3,11,20H,4-9,18H2,1H3,(H,21,22).
What are the key properties of CID 163960412?
CID 163960412 has a molecular weight of 333.17 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163960412 is sourced from PubChem (CID 163960412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).