1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea

C23H33N3O3 — CID 54652218

IUPAC1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)NC3CCCC3)N(C(C)=O)[C@H]2CO)cc1
InChIInChI=1S/C23H33N3O3/c1-4-7-17-10-12-18(13-11-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)24-19-8-5-6-9-19/h4,7,10-13,19-22,27H,5-6,8-9,14-15H2,1-3H3,(H,24,29)/b7-4+/t20-,21+,22-/m1/s1
InChIKeyHQXBDHRGIAAEDE-ISUJQMBSSA-N
MW399.54 g/mol
LogP2.98
Rot. Bonds6

About 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea

1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea (PubChem CID 54652218) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea.

Molecular Properties

Compound Name1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
PubChem CID54652218
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)NC3CCCC3)N(C(C)=O)[C@H]2CO)cc1
InChIInChI=1S/C23H33N3O3/c1-4-7-17-10-12-18(13-11-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)24-19-8-5-6-9-19/h4,7,10-13,19-22,27H,5-6,8-9,14-15H2,1-3H3,(H,24,29)/b7-4+/t20-,21+,22-/m1/s1
InChIKeyHQXBDHRGIAAEDE-ISUJQMBSSA-N
XLogP2.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
CID 54652199
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652151
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide
CID 54651656
1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
CID 54651269
(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
CID 54651145
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-[[(2S,3R,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54652270
(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54652115
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54651689
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-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
CID 54651470
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea?
The IUPAC name of 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea (CID 54652218) is 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea.
What is the SMILES notation for 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea?
The canonical SMILES for 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea is C/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)NC3CCCC3)N(C(C)=O)[C@H]2CO)cc1.
What is the InChIKey of 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea?
The InChIKey is HQXBDHRGIAAEDE-ISUJQMBSSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-7-17-10-12-18(13-11-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)24-19-8-5-6-9-19/h4,7,10-13,19-22,27H,5-6,8-9,14-15H2,1-3H3,(H,24,29)/b7-4+/t20-,21+,22-/m1/s1.
What are the key properties of 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea?
1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea has a molecular weight of 399.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea is sourced from PubChem (CID 54652218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).