(3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide

C16H22F2N2O3 — CID 129429304

IUPAC(3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
SMILESC[C@H](O)C[C@H]1COCCN1C(=O)N[C@H](C)c1cccc(F)c1F
InChIInChI=1S/C16H22F2N2O3/c1-10(21)8-12-9-23-7-6-20(12)16(22)19-11(2)13-4-3-5-14(17)15(13)18/h3-5,10-12,21H,6-9H2,1-2H3,(H,19,22)/t10-,11+,12-/m0/s1
InChIKeyIXGVRSQGXLCIAF-TUAOUCFPSA-N
MW328.36 g/mol
LogP2.21
Rot. Bonds4

About (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide

(3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide (PubChem CID 129429304) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
PubChem CID129429304
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name(3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
SMILESC[C@H](O)C[C@H]1COCCN1C(=O)N[C@H](C)c1cccc(F)c1F
InChIInChI=1S/C16H22F2N2O3/c1-10(21)8-12-9-23-7-6-20(12)16(22)19-11(2)13-4-3-5-14(17)15(13)18/h3-5,10-12,21H,6-9H2,1-2H3,(H,19,22)/t10-,11+,12-/m0/s1
InChIKeyIXGVRSQGXLCIAF-TUAOUCFPSA-N
XLogP2.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide (CID 129429304) is (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide is C[C@H](O)C[C@H]1COCCN1C(=O)N[C@H](C)c1cccc(F)c1F.
What is the InChIKey of (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The InChIKey is IXGVRSQGXLCIAF-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-10(21)8-12-9-23-7-6-20(12)16(22)19-11(2)13-4-3-5-14(17)15(13)18/h3-5,10-12,21H,6-9H2,1-2H3,(H,19,22)/t10-,11+,12-/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
(3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide is sourced from PubChem (CID 129429304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).