3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione

C12H18N2O4 — CID 100726702

IUPAC3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
SMILESCC(C)(C)C(=O)N1CC[C@H](N2C(=O)COC2=O)C1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)10(16)13-5-4-8(6-13)14-9(15)7-18-11(14)17/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyYTXMJYFMVBDPKI-QMMMGPOBSA-N
MW254.29 g/mol
LogP0.61
Rot. Bonds1

About 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione

3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 100726702) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
PubChem CID100726702
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
SMILESCC(C)(C)C(=O)N1CC[C@H](N2C(=O)COC2=O)C1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)10(16)13-5-4-8(6-13)14-9(15)7-18-11(14)17/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyYTXMJYFMVBDPKI-QMMMGPOBSA-N
XLogP0.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814941
3-[(3S)-1-(2-oxoimidazolidine-1-carbonyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100728419
3-[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726885
3-[1-(3,3-dimethylbutanoyl)azetidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814784
3-[(3R)-1-(2,2-diphenylacetyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727831
3-[(3S)-1-[2-(4-bromophenyl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727878
3-[(3R)-1-(5-bromofuran-2-carbonyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100728081
3-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726928
3-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727966
3-[(3R)-1-(9H-xanthene-9-carbonyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727451
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
2,2-dimethyl-1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-one
CID 64592238

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione (CID 100726702) is 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione is CC(C)(C)C(=O)N1CC[C@H](N2C(=O)COC2=O)C1.
What is the InChIKey of 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is YTXMJYFMVBDPKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)10(16)13-5-4-8(6-13)14-9(15)7-18-11(14)17/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 254.29 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 100726702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).