(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid

C18H20F4N2O5 — CID 155146211

IUPAC(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid
SMILESCOC(=O)N(C[C@@H]1COCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F4N2O5/c1-28-16(27)24(9-12-10-29-7-6-23(12)15(25)26)17(4-5-17)11-2-3-14(19)13(8-11)18(20,21)22/h2-3,8,12H,4-7,9-10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyBDAFDBVDYPANGU-GFCCVEGCSA-N
MW420.36 g/mol
LogP3.28
Rot. Bonds4

About (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid

(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid (PubChem CID 155146211) has the molecular formula C18H20F4N2O5 and a molecular weight of 420.36 g/mol. Its IUPAC name is (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid
PubChem CID155146211
Molecular FormulaC18H20F4N2O5
Molecular Weight420.36 g/mol
Exact Mass420.13
IUPAC Name(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid
SMILESCOC(=O)N(C[C@@H]1COCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F4N2O5/c1-28-16(27)24(9-12-10-29-7-6-23(12)15(25)26)17(4-5-17)11-2-3-14(19)13(8-11)18(20,21)22/h2-3,8,12H,4-7,9-10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyBDAFDBVDYPANGU-GFCCVEGCSA-N
XLogP3.28
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid (CID 155146211) is (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid is COC(=O)N(C[C@@H]1COCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid?
The InChIKey is BDAFDBVDYPANGU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F4N2O5/c1-28-16(27)24(9-12-10-29-7-6-23(12)15(25)26)17(4-5-17)11-2-3-14(19)13(8-11)18(20,21)22/h2-3,8,12H,4-7,9-10H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid?
(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid has a molecular weight of 420.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 155146211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).