N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide

C16H22BrNO3 — CID 139343341

IUPACN-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide
SMILESCC([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C16H22BrNO3/c1-12(14-11-20-16(2,3)21-14)18(15(19)9-17)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12?,14-/m1/s1
InChIKeyUYUBNJAWERSHSC-TYZXPVIJSA-N
MW356.26 g/mol
LogP2.95
Rot. Bonds5

About N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide

N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide (PubChem CID 139343341) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide
PubChem CID139343341
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide
SMILESCC([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C16H22BrNO3/c1-12(14-11-20-16(2,3)21-14)18(15(19)9-17)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12?,14-/m1/s1
InChIKeyUYUBNJAWERSHSC-TYZXPVIJSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide?
The IUPAC name of N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide (CID 139343341) is N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide.
What is the SMILES notation for N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide?
The canonical SMILES for N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide is CC([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)CBr.
What is the InChIKey of N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide?
The InChIKey is UYUBNJAWERSHSC-TYZXPVIJSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12(14-11-20-16(2,3)21-14)18(15(19)9-17)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12?,14-/m1/s1.
What are the key properties of N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide?
N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide has a molecular weight of 356.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide is sourced from PubChem (CID 139343341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).