2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid

C17H19F3N2O4 — CID 88965160

IUPAC2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C17H19F3N2O4/c18-17(19,20)15(23)22(10-12-9-21(16(24)25)6-7-26-12)14-8-13(14)11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,24,25)/t12?,13-,14+/m0/s1
InChIKeyKGJGVSHTRBWIOM-KFTPUPIBSA-N
MW372.34 g/mol
LogP2.31
Rot. Bonds4

About 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid

2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid (PubChem CID 88965160) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid
PubChem CID88965160
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C17H19F3N2O4/c18-17(19,20)15(23)22(10-12-9-21(16(24)25)6-7-26-12)14-8-13(14)11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,24,25)/t12?,13-,14+/m0/s1
InChIKeyKGJGVSHTRBWIOM-KFTPUPIBSA-N
XLogP2.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid (CID 88965160) is 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid is O=C(O)N1CCOC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1.
What is the InChIKey of 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid?
The InChIKey is KGJGVSHTRBWIOM-KFTPUPIBSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c18-17(19,20)15(23)22(10-12-9-21(16(24)25)6-7-26-12)14-8-13(14)11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,24,25)/t12?,13-,14+/m0/s1.
What are the key properties of 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid?
2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid has a molecular weight of 372.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 88965160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).