(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

C18H29BN4O5 — CID 99935103

IUPAC(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
SMILESCC1(C)OB(c2cnc(N3CCC[C@@H](NC(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C18H29BN4O5/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)23-7-5-6-13(10-23)22-15(26)14(25)11-24/h8-9,13-14,24-25H,5-7,10-11H2,1-4H3,(H,22,26)/t13-,14+/m1/s1
InChIKeyCMENMBFDSWRBEZ-KGLIPLIRSA-N
MW392.27 g/mol
LogP-0.79
Rot. Bonds5

About (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

(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 (PubChem CID 99935103) has the molecular formula C18H29BN4O5 and a molecular weight of 392.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99935103
Molecular FormulaC18H29BN4O5
Molecular Weight392.27 g/mol
Exact Mass392.22
IUPAC Name(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
SMILESCC1(C)OB(c2cnc(N3CCC[C@@H](NC(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C18H29BN4O5/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)23-7-5-6-13(10-23)22-15(26)14(25)11-24/h8-9,13-14,24-25H,5-7,10-11H2,1-4H3,(H,22,26)/t13-,14+/m1/s1
InChIKeyCMENMBFDSWRBEZ-KGLIPLIRSA-N
XLogP-0.79
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OB(c2cnc(N3CCC[C@@H](NC(=O)[C@@H](O)CO)C3)nc2)OC1(C)C.
What is the InChIKey of (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?
The InChIKey is CMENMBFDSWRBEZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H29BN4O5/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)23-7-5-6-13(10-23)22-15(26)14(25)11-24/h8-9,13-14,24-25H,5-7,10-11H2,1-4H3,(H,22,26)/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.27 g/mol, XLogP of -0.79, 5 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-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 99935103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).