methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate

C16H21NO4 — CID 129379975

IUPACmethyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate
SMILESCC[C@@H](C(=O)OC)N(C(=O)[C@H]1CCOC1)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-14(16(19)20-2)17(13-7-5-4-6-8-13)15(18)12-9-10-21-11-12/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyIRZVGICNPPRYPG-JSGCOSHPSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds5

About methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate

methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate (PubChem CID 129379975) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate
PubChem CID129379975
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate
SMILESCC[C@@H](C(=O)OC)N(C(=O)[C@H]1CCOC1)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-14(16(19)20-2)17(13-7-5-4-6-8-13)15(18)12-9-10-21-11-12/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyIRZVGICNPPRYPG-JSGCOSHPSA-N
XLogP2.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 2883829
methyl 1-(3-ethoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 9977711
methyl 1-(3-oxo-3-propoxypropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873745
methyl 1-(3-butoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873749
methyl 1-[3-(2-methylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873753
methyl 1-[3-(2-methylbutoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873759
methyl 1-[3-(3-methylbutoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873761
Methyl 2-(2-methoxy-N-phenylacetamido)propanoate
CID 4001854
methyl 1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14879887
N,N-bis-(2-butyryloxy-ethyl)-aniline
CID 12810861
Ethyl 4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 219270
methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 683862

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate?
The IUPAC name of methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate (CID 129379975) is methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate.
What is the SMILES notation for methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate?
The canonical SMILES for methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate is CC[C@@H](C(=O)OC)N(C(=O)[C@H]1CCOC1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate?
The InChIKey is IRZVGICNPPRYPG-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-14(16(19)20-2)17(13-7-5-4-6-8-13)15(18)12-9-10-21-11-12/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate?
methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate has a molecular weight of 291.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate is sourced from PubChem (CID 129379975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).