2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate

C11H16F3N3O3 — CID 94816207

IUPAC2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
SMILESCC(C#N)CN(C)C(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-8(5-15)6-17(2)9(18)3-4-16-10(19)20-7-11(12,13)14/h8H,3-4,6-7H2,1-2H3,(H,16,19)
InChIKeyBYNSAXDRKXBYFT-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.28
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate (PubChem CID 94816207) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
PubChem CID94816207
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
SMILESCC(C#N)CN(C)C(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-8(5-15)6-17(2)9(18)3-4-16-10(19)20-7-11(12,13)14/h8H,3-4,6-7H2,1-2H3,(H,16,19)
InChIKeyBYNSAXDRKXBYFT-UHFFFAOYSA-N
XLogP1.28
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
CID 94671243
2,2,2-trifluoroethyl N-[2-[butan-2-yl(methyl)amino]ethyl]carbamate
CID 113230410
2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate
CID 23060469
N-[3-[2-cyanopropyl(methyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 47034526
N-(2-cyanopropyl)-4-hydroxy-N-methylpentanamide
CID 79204539
2,2,2-trifluoroethyl N-[2-(dimethylamino)propyl]carbamate
CID 60858888
2,2,2-trifluoroethyl N-[2-(dimethylamino)-3-methylbutyl]carbamate
CID 65168600
N-(2-cyanopropyl)-N-methylheptanamide
CID 115593392
2,2,2-trifluoroethyl N-(2-ethoxyethyl)carbamate
CID 61068488
2-amino-N-(2-cyanopropyl)-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805675
2,2,2-trifluoroethyl N-(3-propan-2-yloxypropyl)carbamate
CID 60705940
2,2,2-trifluoroethyl N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
CID 104705190

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate (CID 94816207) is 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate is CC(C#N)CN(C)C(=O)CCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
The InChIKey is BYNSAXDRKXBYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-8(5-15)6-17(2)9(18)3-4-16-10(19)20-7-11(12,13)14/h8H,3-4,6-7H2,1-2H3,(H,16,19).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate has a molecular weight of 295.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 94816207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).