N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide

C13H17NO4 — CID 122388100

IUPACN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
SMILESCC1(C)OC[C@H](C(O)NC(=O)c2ccccc2)O1
InChIInChI=1S/C13H17NO4/c1-13(2)17-8-10(18-13)12(16)14-11(15)9-6-4-3-5-7-9/h3-7,10,12,16H,8H2,1-2H3,(H,14,15)/t10-,12?/m1/s1
InChIKeySXGQDLGZFPFWJU-RWANSRKNSA-N
MW251.28 g/mol
LogP0.89
Rot. Bonds3

About N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide (PubChem CID 122388100) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide.

Molecular Properties

Compound NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
PubChem CID122388100
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
SMILESCC1(C)OC[C@H](C(O)NC(=O)c2ccccc2)O1
InChIInChI=1S/C13H17NO4/c1-13(2)17-8-10(18-13)12(16)14-11(15)9-6-4-3-5-7-9/h3-7,10,12,16H,8H2,1-2H3,(H,14,15)/t10-,12?/m1/s1
InChIKeySXGQDLGZFPFWJU-RWANSRKNSA-N
XLogP0.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
CID 5461830
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 66953641
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 166342396

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide?
The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide (CID 122388100) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide.
What is the SMILES notation for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide?
The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide is CC1(C)OC[C@H](C(O)NC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide?
The InChIKey is SXGQDLGZFPFWJU-RWANSRKNSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)17-8-10(18-13)12(16)14-11(15)9-6-4-3-5-7-9/h3-7,10,12,16H,8H2,1-2H3,(H,14,15)/t10-,12?/m1/s1.
What are the key properties of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide?
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide has a molecular weight of 251.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide is sourced from PubChem (CID 122388100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).