(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide

C19H31BN4O5 — CID 99935112

IUPAC(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide
SMILESCC1(C)OB(c2cnc(N3CCCC[C@@H]3CNC(=O)[C@@H](O)CO)nc2)OC1(C)C
InChIInChI=1S/C19H31BN4O5/c1-18(2)19(3,4)29-20(28-18)13-9-22-17(23-10-13)24-8-6-5-7-14(24)11-21-16(27)15(26)12-25/h9-10,14-15,25-26H,5-8,11-12H2,1-4H3,(H,21,27)/t14-,15+/m1/s1
InChIKeyCMUSGBCQKZMQKZ-CABCVRRESA-N
MW406.29 g/mol
LogP-0.40
Rot. Bonds6

About (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide

(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide (PubChem CID 99935112) has the molecular formula C19H31BN4O5 and a molecular weight of 406.29 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide
PubChem CID99935112
Molecular FormulaC19H31BN4O5
Molecular Weight406.29 g/mol
Exact Mass406.24
IUPAC Name(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide
SMILESCC1(C)OB(c2cnc(N3CCCC[C@@H]3CNC(=O)[C@@H](O)CO)nc2)OC1(C)C
InChIInChI=1S/C19H31BN4O5/c1-18(2)19(3,4)29-20(28-18)13-9-22-17(23-10-13)24-8-6-5-7-14(24)11-21-16(27)15(26)12-25/h9-10,14-15,25-26H,5-8,11-12H2,1-4H3,(H,21,27)/t14-,15+/m1/s1
InChIKeyCMUSGBCQKZMQKZ-CABCVRRESA-N
XLogP-0.40
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[[(2S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]acetamide
CID 99867461
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
CID 71633905
(2S)-2,3-dihydroxy-N-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 99935103
2,3-dihydroxy-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 71633851
(2S)-2,3-dihydroxy-N-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 99867423
(2S)-2,3-dihydroxy-1-[(2R)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867655
(2S)-2,3-dihydroxy-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]propan-1-one
CID 99867793
(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one
CID 99867768
(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 99867372
2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide
CID 71633784
2,3-dihydroxy-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propan-1-one
CID 71634071
2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
CID 99867609

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide (CID 99935112) is (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide is CC1(C)OB(c2cnc(N3CCCC[C@@H]3CNC(=O)[C@@H](O)CO)nc2)OC1(C)C.
What is the InChIKey of (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide?
The InChIKey is CMUSGBCQKZMQKZ-CABCVRRESA-N. The full InChI is InChI=1S/C19H31BN4O5/c1-18(2)19(3,4)29-20(28-18)13-9-22-17(23-10-13)24-8-6-5-7-14(24)11-21-16(27)15(26)12-25/h9-10,14-15,25-26H,5-8,11-12H2,1-4H3,(H,21,27)/t14-,15+/m1/s1.
What are the key properties of (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide?
(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide has a molecular weight of 406.29 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 99935112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).