N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide

C21H28N2O3 — CID 54651964

IUPACN-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CNC(=O)C3CC3)N(C(=O)CC)[C@H]2CO)cc1
InChIInChI=1S/C21H28N2O3/c1-3-5-14-6-8-15(9-7-14)20-17(12-22-21(26)16-10-11-16)23(18(20)13-24)19(25)4-2/h3,5-9,16-18,20,24H,4,10-13H2,1-2H3,(H,22,26)/b5-3+/t17-,18+,20-/m1/s1
InChIKeyLDIOELSZPYZCLS-MGLCAYFTSA-N
MW356.47 g/mol
LogP2.31
Rot. Bonds7

About N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide

N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 54651964) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
PubChem CID54651964
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CNC(=O)C3CC3)N(C(=O)CC)[C@H]2CO)cc1
InChIInChI=1S/C21H28N2O3/c1-3-5-14-6-8-15(9-7-14)20-17(12-22-21(26)16-10-11-16)23(18(20)13-24)19(25)4-2/h3,5-9,16-18,20,24H,4,10-13H2,1-2H3,(H,22,26)/b5-3+/t17-,18+,20-/m1/s1
InChIKeyLDIOELSZPYZCLS-MGLCAYFTSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962
(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54651574
N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
CID 54651675
N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652055
N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide
CID 54652057
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54651689
N-[[(2R,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]acetamide
CID 54652398
(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54652115
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54652209
N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridin-3-ylacetyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651644
N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651745
N-[[(2S,3R,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54652270

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide (CID 54651964) is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide is C/C=C/c1ccc([C@@H]2[C@@H](CNC(=O)C3CC3)N(C(=O)CC)[C@H]2CO)cc1.
What is the InChIKey of N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is LDIOELSZPYZCLS-MGLCAYFTSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-5-14-6-8-15(9-7-14)20-17(12-22-21(26)16-10-11-16)23(18(20)13-24)19(25)4-2/h3,5-9,16-18,20,24H,4,10-13H2,1-2H3,(H,22,26)/b5-3+/t17-,18+,20-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide?
N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 54651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).