[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate

C16H21NO4 — CID 8729869

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)[C@H]1CCCO1
InChIInChI=1S/C16H21NO4/c1-10-6-4-7-11(2)14(10)17-15(18)12(3)21-16(19)13-8-5-9-20-13/h4,6-7,12-13H,5,8-9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyCCQOFOLWDSGODC-QWHCGFSZSA-N
MW291.35 g/mol
LogP2.35
Rot. Bonds4

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate (PubChem CID 8729869) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
PubChem CID8729869
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)[C@H]1CCCO1
InChIInChI=1S/C16H21NO4/c1-10-6-4-7-11(2)14(10)17-15(18)12(3)21-16(19)13-8-5-9-20-13/h4,6-7,12-13H,5,8-9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyCCQOFOLWDSGODC-QWHCGFSZSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 8729638
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 8729837
N-(2,6-dimethylphenyl)oxolane-2-carboxamide
CID 3155119
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729520
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 1431917
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729981
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730078
(2R)-N-(2-ethyl-6-methylphenyl)oxolane-2-carboxamide
CID 887643
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 8940347
(2S)-N-[2-(difluoromethoxy)-6-methylphenyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95281098

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate (CID 8729869) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate is Cc1cccc(C)c1NC(=O)[C@H](C)OC(=O)[C@H]1CCCO1.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
The InChIKey is CCQOFOLWDSGODC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-6-4-7-11(2)14(10)17-15(18)12(3)21-16(19)13-8-5-9-20-13/h4,6-7,12-13H,5,8-9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 8729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).