N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide

C20H28N2O4 — CID 54651943

IUPACN-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)C(C)=O
InChIInChI=1S/C20H28N2O4/c1-14(24)21(10-11-26-2)12-17-19(15-6-4-3-5-7-15)18(13-23)22(17)20(25)16-8-9-16/h3-7,16-19,23H,8-13H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyQURTWEZVJXRVRM-CEXWTWQISA-N
MW360.45 g/mol
LogP1.25
Rot. Bonds8

About N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide

N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide (PubChem CID 54651943) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide
PubChem CID54651943
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)C(C)=O
InChIInChI=1S/C20H28N2O4/c1-14(24)21(10-11-26-2)12-17-19(15-6-4-3-5-7-15)18(13-23)22(17)20(25)16-8-9-16/h3-7,16-19,23H,8-13H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyQURTWEZVJXRVRM-CEXWTWQISA-N
XLogP1.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide (CID 54651943) is N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide is COCCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is QURTWEZVJXRVRM-CEXWTWQISA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14(24)21(10-11-26-2)12-17-19(15-6-4-3-5-7-15)18(13-23)22(17)20(25)16-8-9-16/h3-7,16-19,23H,8-13H2,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide?
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 360.45 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54651943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).