(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C9H16F3N3O — CID 138498623

IUPAC(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1N
InChIInChI=1S/C9H16F3N3O/c1-2-6-3-15(4-7(6)13)8(16)14-5-9(10,11)12/h6-7H,2-5,13H2,1H3,(H,14,16)/t6-,7+/m0/s1
InChIKeyVDSPEYWLRSNHED-NKWVEPMBSA-N
MW239.24 g/mol
LogP0.93
Rot. Bonds2

About (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 138498623) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID138498623
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1N
InChIInChI=1S/C9H16F3N3O/c1-2-6-3-15(4-7(6)13)8(16)14-5-9(10,11)12/h6-7H,2-5,13H2,1H3,(H,14,16)/t6-,7+/m0/s1
InChIKeyVDSPEYWLRSNHED-NKWVEPMBSA-N
XLogP0.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 138498623) is (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1N.
What is the InChIKey of (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is VDSPEYWLRSNHED-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-2-6-3-15(4-7(6)13)8(16)14-5-9(10,11)12/h6-7H,2-5,13H2,1H3,(H,14,16)/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 239.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138498623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).