(3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine

C17H25NO4 — CID 139205952

IUPAC(3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine
SMILESCN1OCC[C@@H]1[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H25NO4/c1-17(2)20-12-15(22-17)16(14-9-10-21-18(14)3)19-11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyLSVQNXHBVPUJOC-PMPSAXMXSA-N
MW307.39 g/mol
LogP2.36
Rot. Bonds5

About (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine

(3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine (PubChem CID 139205952) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine
PubChem CID139205952
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine
SMILESCN1OCC[C@@H]1[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H25NO4/c1-17(2)20-12-15(22-17)16(14-9-10-21-18(14)3)19-11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyLSVQNXHBVPUJOC-PMPSAXMXSA-N
XLogP2.36
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11057919
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
CID 10429185
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 46188977
(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 134833131
(2R,5S)-2-methoxy-N,N,6-trimethyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 134865967
4-(Azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane
CID 135012619
(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 135078212
(2S,3S,4R,5R)-4-fluoro-5-methoxy-N,N-dimethyl-2-(phenylmethoxymethyl)oxolan-3-amine
CID 21727155
(2R,3R,4S,5R)-4-fluoro-2-methoxy-N,N-dimethyl-5-(phenylmethoxymethyl)oxolan-3-amine
CID 21727156
(2S,3R,4S,5R)-4-fluoro-2-methoxy-N,N-dimethyl-5-(phenylmethoxymethyl)oxolan-3-amine
CID 21727357
(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine
CID 11493568

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine?
The IUPAC name of (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine (CID 139205952) is (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine.
What is the SMILES notation for (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine?
The canonical SMILES for (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine is CN1OCC[C@@H]1[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine?
The InChIKey is LSVQNXHBVPUJOC-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2)20-12-15(22-17)16(14-9-10-21-18(14)3)19-11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine?
(3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine has a molecular weight of 307.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methyl-1,2-oxazolidine is sourced from PubChem (CID 139205952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).