N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide

C21H31N3O4 — CID 54651268

IUPACN-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
SMILESCCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)C(=O)CN1CCOCC1
InChIInChI=1S/C21H31N3O4/c1-3-19(26)24-17(21(18(24)15-25)16-7-5-4-6-8-16)13-22(2)20(27)14-23-9-11-28-12-10-23/h4-8,17-18,21,25H,3,9-15H2,1-2H3/t17-,18-,21+/m1/s1
InChIKeyYJKTZHWVYVUUOR-OPYAIIAOSA-N
MW389.50 g/mol
LogP0.54
Rot. Bonds7

About N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide

N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (PubChem CID 54651268) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
PubChem CID54651268
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
SMILESCCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)C(=O)CN1CCOCC1
InChIInChI=1S/C21H31N3O4/c1-3-19(26)24-17(21(18(24)15-25)16-7-5-4-6-8-16)13-22(2)20(27)14-23-9-11-28-12-10-23/h4-8,17-18,21,25H,3,9-15H2,1-2H3/t17-,18-,21+/m1/s1
InChIKeyYJKTZHWVYVUUOR-OPYAIIAOSA-N
XLogP0.54
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The IUPAC name of N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (CID 54651268) is N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)C(=O)CN1CCOCC1.
What is the InChIKey of N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The InChIKey is YJKTZHWVYVUUOR-OPYAIIAOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-19(26)24-17(21(18(24)15-25)16-7-5-4-6-8-16)13-22(2)20(27)14-23-9-11-28-12-10-23/h4-8,17-18,21,25H,3,9-15H2,1-2H3/t17-,18-,21+/m1/s1.
What are the key properties of N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide has a molecular weight of 389.50 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54651268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).