(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

C17H27BN4O5 — CID 99867423

IUPAC(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
SMILESCC1(C)OB(c2cnc(N3CC[C@@H](NC(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C17H27BN4O5/c1-16(2)17(3,4)27-18(26-16)11-7-19-15(20-8-11)22-6-5-12(9-22)21-14(25)13(24)10-23/h7-8,12-13,23-24H,5-6,9-10H2,1-4H3,(H,21,25)/t12-,13+/m1/s1
InChIKeyMSXOBXSZLAEXQS-OLZOCXBDSA-N
MW378.24 g/mol
LogP-1.18
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]pyrrolidin-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]pyrrolidin-3-yl]propanamide (PubChem CID 99867423) has the molecular formula C17H27BN4O5 and a molecular weight of 378.24 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]pyrrolidin-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]pyrrolidin-3-yl]propanamide
PubChem CID99867423
Molecular FormulaC17H27BN4O5
Molecular Weight378.24 g/mol
Exact Mass378.21
IUPAC Name(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
SMILESCC1(C)OB(c2cnc(N3CC[C@@H](NC(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C17H27BN4O5/c1-16(2)17(3,4)27-18(26-16)11-7-19-15(20-8-11)22-6-5-12(9-22)21-14(25)13(24)10-23/h7-8,12-13,23-24H,5-6,9-10H2,1-4H3,(H,21,25)/t12-,13+/m1/s1
InChIKeyMSXOBXSZLAEXQS-OLZOCXBDSA-N
XLogP-1.18
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 5-1.18
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]pyrrolidin-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]pyrrolidin-3-yl]propanamide (CID 99867423) is (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.
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]pyrrolidin-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]pyrrolidin-3-yl]propanamide is CC1(C)OB(c2cnc(N3CC[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]pyrrolidin-3-yl]propanamide?
The InChIKey is MSXOBXSZLAEXQS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27BN4O5/c1-16(2)17(3,4)27-18(26-16)11-7-19-15(20-8-11)22-6-5-12(9-22)21-14(25)13(24)10-23/h7-8,12-13,23-24H,5-6,9-10H2,1-4H3,(H,21,25)/t12-,13+/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]pyrrolidin-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]pyrrolidin-3-yl]propanamide has a molecular weight of 378.24 g/mol, XLogP of -1.18, 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]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 99867423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).