(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide

C21H27ClN2O6 — CID 93019676

IUPAC(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide
SMILESCOc1cc(-c2cc(CN(C[C@@H]3CCCO3)C(=O)[C@@H](C)Cl)no2)cc(OC)c1OC
InChIInChI=1S/C21H27ClN2O6/c1-13(22)21(25)24(12-16-6-5-7-29-16)11-15-10-17(30-23-15)14-8-18(26-2)20(28-4)19(9-14)27-3/h8-10,13,16H,5-7,11-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyOSBVATJIWNCEIP-CJNGLKHVSA-N
MW438.91 g/mol
LogP3.50
Rot. Bonds9

About (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide

(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide (PubChem CID 93019676) has the molecular formula C21H27ClN2O6 and a molecular weight of 438.91 g/mol. Its IUPAC name is (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide
PubChem CID93019676
Molecular FormulaC21H27ClN2O6
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC Name(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide
SMILESCOc1cc(-c2cc(CN(C[C@@H]3CCCO3)C(=O)[C@@H](C)Cl)no2)cc(OC)c1OC
InChIInChI=1S/C21H27ClN2O6/c1-13(22)21(25)24(12-16-6-5-7-29-16)11-15-10-17(30-23-15)14-8-18(26-2)20(28-4)19(9-14)27-3/h8-10,13,16H,5-7,11-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyOSBVATJIWNCEIP-CJNGLKHVSA-N
XLogP3.50
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 93019656
5-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280222
4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide
CID 98425371
2-chloro-N-propan-2-yl-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070402
N-[[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93143277
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 46142194
4-chloro-N-[[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93143286
N-methyl-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070569
N-[[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93143290
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070546
N-[[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93143284
2-(4-bromophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 40851324

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide?
The IUPAC name of (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide (CID 93019676) is (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide is COc1cc(-c2cc(CN(C[C@@H]3CCCO3)C(=O)[C@@H](C)Cl)no2)cc(OC)c1OC.
What is the InChIKey of (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide?
The InChIKey is OSBVATJIWNCEIP-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H27ClN2O6/c1-13(22)21(25)24(12-16-6-5-7-29-16)11-15-10-17(30-23-15)14-8-18(26-2)20(28-4)19(9-14)27-3/h8-10,13,16H,5-7,11-12H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide?
(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide has a molecular weight of 438.91 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide is sourced from PubChem (CID 93019676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).