(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C12H18F3N3O4 — CID 70283258

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(OC(=O)NCC(=O)N1CCC[C@H]1C(N)=O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O4/c1-11(2,12(13,14)15)22-10(21)17-6-8(19)18-5-3-4-7(18)9(16)20/h7H,3-6H2,1-2H3,(H2,16,20)(H,17,21)/t7-/m0/s1
InChIKeyXMHSLWCASGOLTH-ZETCQYMHSA-N
MW325.29 g/mol
LogP0.53
Rot. Bonds4

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70283258) has the molecular formula C12H18F3N3O4 and a molecular weight of 325.29 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID70283258
Molecular FormulaC12H18F3N3O4
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(OC(=O)NCC(=O)N1CCC[C@H]1C(N)=O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O4/c1-11(2,12(13,14)15)22-10(21)17-6-8(19)18-5-3-4-7(18)9(16)20/h7H,3-6H2,1-2H3,(H2,16,20)(H,17,21)/t7-/m0/s1
InChIKeyXMHSLWCASGOLTH-ZETCQYMHSA-N
XLogP0.53
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70283258) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)(OC(=O)NCC(=O)N1CCC[C@H]1C(N)=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XMHSLWCASGOLTH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F3N3O4/c1-11(2,12(13,14)15)22-10(21)17-6-8(19)18-5-3-4-7(18)9(16)20/h7H,3-6H2,1-2H3,(H2,16,20)(H,17,21)/t7-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 325.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70283258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).