3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea

C23H33N3O3 — CID 54652015

IUPAC3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea
SMILESCCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)C(=O)NC1CCCC1
InChIInChI=1S/C23H33N3O3/c1-2-25(23(29)24-18-10-6-7-11-18)14-19-21(16-8-4-3-5-9-16)20(15-27)26(19)22(28)17-12-13-17/h3-5,8-9,17-21,27H,2,6-7,10-15H2,1H3,(H,24,29)/t19-,20+,21-/m1/s1
InChIKeyPGJWGINDJVJJKY-QHAWAJNXSA-N
MW399.54 g/mol
LogP2.73
Rot. Bonds7

About 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea

3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea (PubChem CID 54652015) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea.

Molecular Properties

Compound Name3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea
PubChem CID54652015
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea
SMILESCCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)C(=O)NC1CCCC1
InChIInChI=1S/C23H33N3O3/c1-2-25(23(29)24-18-10-6-7-11-18)14-19-21(16-8-4-3-5-9-16)20(15-27)26(19)22(28)17-12-13-17/h3-5,8-9,17-21,27H,2,6-7,10-15H2,1H3,(H,24,29)/t19-,20+,21-/m1/s1
InChIKeyPGJWGINDJVJJKY-QHAWAJNXSA-N
XLogP2.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
CID 54651269
1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea
CID 54651481
N-[[(2R,3S,4S)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 54651429
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide
CID 54651580
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652265
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,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54652270
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54651921
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
N-[[(2S,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]acetamide
CID 54651624
3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,1-diethylurea
CID 108563875

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea?
The IUPAC name of 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea (CID 54652015) is 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea.
What is the SMILES notation for 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea?
The canonical SMILES for 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea is CCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)C(=O)NC1CCCC1.
What is the InChIKey of 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea?
The InChIKey is PGJWGINDJVJJKY-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-2-25(23(29)24-18-10-6-7-11-18)14-19-21(16-8-4-3-5-9-16)20(15-27)26(19)22(28)17-12-13-17/h3-5,8-9,17-21,27H,2,6-7,10-15H2,1H3,(H,24,29)/t19-,20+,21-/m1/s1.
What are the key properties of 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea?
3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea has a molecular weight of 399.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea is sourced from PubChem (CID 54652015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).