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

C21H29N3O3 — CID 54651481

IUPAC1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea
SMILESO=C(NC[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)NC1CCCC1
InChIInChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19-/m0/s1
InChIKeyMIGUDSVICNUUNS-FHWLQOOXSA-N
MW371.48 g/mol
LogP1.99
Rot. Bonds6

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

1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea (PubChem CID 54651481) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea
PubChem CID54651481
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea
SMILESO=C(NC[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)NC1CCCC1
InChIInChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19-/m0/s1
InChIKeyMIGUDSVICNUUNS-FHWLQOOXSA-N
XLogP1.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea
CID 54652015
N-[[(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]acetamide
CID 54651938
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652265
1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
CID 54651269
N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]cyclobutanecarboxamide
CID 54652366
1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651712
1-cyclopropyl-3-[[(1R,2S)-2-phenylcyclopropyl]methyl]urea
CID 97081607
1-cyclohexyl-3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]urea
CID 46588795
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651254
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea?
The IUPAC name of 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea (CID 54651481) is 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea is O=C(NC[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea?
The InChIKey is MIGUDSVICNUUNS-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea?
1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea has a molecular weight of 371.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]urea is sourced from PubChem (CID 54651481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).