N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide

C22H27N3O3 — CID 54651839

IUPACN-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide
SMILESCCC(=O)N1[C@H](CN(C)C(C)=O)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1CO
InChIInChI=1S/C22H27N3O3/c1-4-21(28)25-19(13-24(3)15(2)27)22(20(25)14-26)17-9-7-16(8-10-17)18-6-5-11-23-12-18/h5-12,19-20,22,26H,4,13-14H2,1-3H3/t19-,20+,22+/m1/s1
InChIKeyBKBOAOSUDHSALI-URVUXULASA-N
MW381.48 g/mol
LogP2.29
Rot. Bonds6

About N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide

N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide (PubChem CID 54651839) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide
PubChem CID54651839
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide
SMILESCCC(=O)N1[C@H](CN(C)C(C)=O)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1CO
InChIInChI=1S/C22H27N3O3/c1-4-21(28)25-19(13-24(3)15(2)27)22(20(25)14-26)17-9-7-16(8-10-17)18-6-5-11-23-12-18/h5-12,19-20,22,26H,4,13-14H2,1-3H3/t19-,20+,22+/m1/s1
InChIKeyBKBOAOSUDHSALI-URVUXULASA-N
XLogP2.29
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide (CID 54651839) is N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide is CCC(=O)N1[C@H](CN(C)C(C)=O)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1CO.
What is the InChIKey of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is BKBOAOSUDHSALI-URVUXULASA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-21(28)25-19(13-24(3)15(2)27)22(20(25)14-26)17-9-7-16(8-10-17)18-6-5-11-23-12-18/h5-12,19-20,22,26H,4,13-14H2,1-3H3/t19-,20+,22+/m1/s1.
What are the key properties of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide?
N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 381.48 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54651839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).