N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide

C23H32N2O3 — CID 54651909

IUPACN-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)CC
InChIInChI=1S/C23H32N2O3/c1-4-21(27)24(3)14-19-23(20(15-26)25(19)22(28)5-2)18-12-10-17(11-13-18)16-8-6-7-9-16/h8,10-13,19-20,23,26H,4-7,9,14-15H2,1-3H3/t19-,20+,23-/m1/s1
InChIKeyKZTYLXSVSOKJSS-ZRCGQRJVSA-N
MW384.52 g/mol
LogP3.19
Rot. Bonds7

About N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide

N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide (PubChem CID 54651909) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide
PubChem CID54651909
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC NameN-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)CC
InChIInChI=1S/C23H32N2O3/c1-4-21(27)24(3)14-19-23(20(15-26)25(19)22(28)5-2)18-12-10-17(11-13-18)16-8-6-7-9-16/h8,10-13,19-20,23,26H,4-7,9,14-15H2,1-3H3/t19-,20+,23-/m1/s1
InChIKeyKZTYLXSVSOKJSS-ZRCGQRJVSA-N
XLogP3.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 24761262
1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea
CID 54651241
N-[[(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide
CID 54651290
N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
CID 54651336
N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 54651381
N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 54651385
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 54651943
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
cyclopentyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669505
[(2S,3R,4S)-1-(cyclohexylmethyl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol
CID 60182585
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 24789468
1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
CID 155524241

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide?
The IUPAC name of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide (CID 54651909) is N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide?
The canonical SMILES for N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide is CCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)CC.
What is the InChIKey of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide?
The InChIKey is KZTYLXSVSOKJSS-ZRCGQRJVSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-4-21(27)24(3)14-19-23(20(15-26)25(19)22(28)5-2)18-12-10-17(11-13-18)16-8-6-7-9-16/h8,10-13,19-20,23,26H,4-7,9,14-15H2,1-3H3/t19-,20+,23-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide?
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide has a molecular weight of 384.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 54651909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).