2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid

C17H23NO5 — CID 103867682

IUPAC2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid
SMILESCC(C)N(C(=O)OCc1ccccc1)C1(C(=O)O)CCOC1C
InChIInChI=1S/C17H23NO5/c1-12(2)18(17(15(19)20)9-10-22-13(17)3)16(21)23-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)
InChIKeyQAJZUEFEFNBZIJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.67
Rot. Bonds5

About 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid

2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid (PubChem CID 103867682) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid
PubChem CID103867682
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid
SMILESCC(C)N(C(=O)OCc1ccccc1)C1(C(=O)O)CCOC1C
InChIInChI=1S/C17H23NO5/c1-12(2)18(17(15(19)20)9-10-22-13(17)3)16(21)23-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)
InChIKeyQAJZUEFEFNBZIJ-UHFFFAOYSA-N
XLogP2.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid
CID 103739814
2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 103777958
benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate
CID 172684690
3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid
CID 103739723
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid
CID 114533705
2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid
CID 103695963
benzyl 2-(3-methyloxolan-2-yl)propanoate
CID 166754558
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid (CID 103867682) is 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid is CC(C)N(C(=O)OCc1ccccc1)C1(C(=O)O)CCOC1C.
What is the InChIKey of 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is QAJZUEFEFNBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(2)18(17(15(19)20)9-10-22-13(17)3)16(21)23-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid?
2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103867682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).