2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide

C17H26BClN4O3 — CID 99867438

IUPAC2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
SMILESCC1(C)OB(c2cnc(N3CCC[C@H](NC(=O)CCl)C3)nc2)OC1(C)C
InChIInChI=1S/C17H26BClN4O3/c1-16(2)17(3,4)26-18(25-16)12-9-20-15(21-10-12)23-7-5-6-13(11-23)22-14(24)8-19/h9-10,13H,5-8,11H2,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeySLGKFAHLRYCRIA-ZDUSSCGKSA-N
MW380.69 g/mol
LogP1.10
Rot. Bonds4

About 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide

2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide (PubChem CID 99867438) has the molecular formula C17H26BClN4O3 and a molecular weight of 380.69 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
PubChem CID99867438
Molecular FormulaC17H26BClN4O3
Molecular Weight380.69 g/mol
Exact Mass380.18
IUPAC Name2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
SMILESCC1(C)OB(c2cnc(N3CCC[C@H](NC(=O)CCl)C3)nc2)OC1(C)C
InChIInChI=1S/C17H26BClN4O3/c1-16(2)17(3,4)26-18(25-16)12-9-20-15(21-10-12)23-7-5-6-13(11-23)22-14(24)8-19/h9-10,13H,5-8,11H2,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeySLGKFAHLRYCRIA-ZDUSSCGKSA-N
XLogP1.10
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide (CID 99867438) is 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide is CC1(C)OB(c2cnc(N3CCC[C@H](NC(=O)CCl)C3)nc2)OC1(C)C.
What is the InChIKey of 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide?
The InChIKey is SLGKFAHLRYCRIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26BClN4O3/c1-16(2)17(3,4)26-18(25-16)12-9-20-15(21-10-12)23-7-5-6-13(11-23)22-14(24)8-19/h9-10,13H,5-8,11H2,1-4H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide?
2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide has a molecular weight of 380.69 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 99867438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).