methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate

C16H23NO5 — CID 167227540

IUPACmethyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(O[C@H]2CCOC2)c(OC)cc1NC(C)C
InChIInChI=1S/C16H23NO5/c1-10(2)17-13-8-14(19-3)15(7-12(13)16(18)20-4)22-11-5-6-21-9-11/h7-8,10-11,17H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyNBFZEFBHZFOIRM-NSHDSACASA-N
MW309.36 g/mol
LogP2.47
Rot. Bonds6

About methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate

methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate (PubChem CID 167227540) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
PubChem CID167227540
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(O[C@H]2CCOC2)c(OC)cc1NC(C)C
InChIInChI=1S/C16H23NO5/c1-10(2)17-13-8-14(19-3)15(7-12(13)16(18)20-4)22-11-5-6-21-9-11/h7-8,10-11,17H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyNBFZEFBHZFOIRM-NSHDSACASA-N
XLogP2.47
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate
CID 165178704
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
methyl 4-(difluoromethoxy)-5-methoxy-2-(oxane-4-carbonylamino)benzoate
CID 52555320
methyl 2-hydroxy-6-[(3R)-oxolan-3-yl]oxybenzoate
CID 66746226
methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
CID 59564312
5-chloro-2-[(3R)-oxolan-3-yl]oxy-N-propan-2-ylpyridin-3-amine
CID 137449494
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate?
The IUPAC name of methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate (CID 167227540) is methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate is COC(=O)c1cc(O[C@H]2CCOC2)c(OC)cc1NC(C)C.
What is the InChIKey of methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate?
The InChIKey is NBFZEFBHZFOIRM-NSHDSACASA-N. The full InChI is InChI=1S/C16H23NO5/c1-10(2)17-13-8-14(19-3)15(7-12(13)16(18)20-4)22-11-5-6-21-9-11/h7-8,10-11,17H,5-6,9H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate?
methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate has a molecular weight of 309.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate is sourced from PubChem (CID 167227540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).