N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide

C22H31N3O3 — CID 54652330

IUPACN-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide
SMILESCC(=O)N1[C@H](CO)[C@H](c2ccc(C3=CCCC3)cc2)[C@H]1CNC(=O)CN(C)C
InChIInChI=1S/C22H31N3O3/c1-15(27)25-19(12-23-21(28)13-24(2)3)22(20(25)14-26)18-10-8-17(9-11-18)16-6-4-5-7-16/h6,8-11,19-20,22,26H,4-5,7,12-14H2,1-3H3,(H,23,28)/t19-,20-,22-/m1/s1
InChIKeyAHBYGLXMQDDWIF-KCZVDYSFSA-N
MW385.51 g/mol
LogP1.61
Rot. Bonds7

About N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide

N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide (PubChem CID 54652330) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide
PubChem CID54652330
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide
SMILESCC(=O)N1[C@H](CO)[C@H](c2ccc(C3=CCCC3)cc2)[C@H]1CNC(=O)CN(C)C
InChIInChI=1S/C22H31N3O3/c1-15(27)25-19(12-23-21(28)13-24(2)3)22(20(25)14-26)18-10-8-17(9-11-18)16-6-4-5-7-16/h6,8-11,19-20,22,26H,4-5,7,12-14H2,1-3H3,(H,23,28)/t19-,20-,22-/m1/s1
InChIKeyAHBYGLXMQDDWIF-KCZVDYSFSA-N
XLogP1.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651845
N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651842
N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
CID 54652036
1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea
CID 54651603
(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide
CID 54652221
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide
CID 54651909
(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 54651402
N-[[(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
CID 54651302
N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652055
N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651713
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651712
N-[[(2S,3S,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 54651750

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide (CID 54652330) is N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide is CC(=O)N1[C@H](CO)[C@H](c2ccc(C3=CCCC3)cc2)[C@H]1CNC(=O)CN(C)C.
What is the InChIKey of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide?
The InChIKey is AHBYGLXMQDDWIF-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(27)25-19(12-23-21(28)13-24(2)3)22(20(25)14-26)18-10-8-17(9-11-18)16-6-4-5-7-16/h6,8-11,19-20,22,26H,4-5,7,12-14H2,1-3H3,(H,23,28)/t19-,20-,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide?
N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide has a molecular weight of 385.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 54652330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).