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

C21H31N3O3 — CID 54651269

IUPAC1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
SMILESCCN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(C)=O)C(=O)NC1CCCC1
InChIInChI=1S/C21H31N3O3/c1-3-23(21(27)22-17-11-7-8-12-17)13-18-20(16-9-5-4-6-10-16)19(14-25)24(18)15(2)26/h4-6,9-10,17-20,25H,3,7-8,11-14H2,1-2H3,(H,22,27)/t18-,19+,20-/m0/s1
InChIKeyHWKRYOWXXXZXJP-ZCNNSNEGSA-N
MW373.50 g/mol
LogP2.34
Rot. Bonds6

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

1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea (PubChem CID 54651269) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
PubChem CID54651269
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
SMILESCCN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(C)=O)C(=O)NC1CCCC1
InChIInChI=1S/C21H31N3O3/c1-3-23(21(27)22-17-11-7-8-12-17)13-18-20(16-9-5-4-6-10-16)19(14-25)24(18)15(2)26/h4-6,9-10,17-20,25H,3,7-8,11-14H2,1-2H3,(H,22,27)/t18-,19+,20-/m0/s1
InChIKeyHWKRYOWXXXZXJP-ZCNNSNEGSA-N
XLogP2.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea?
The IUPAC name of 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea (CID 54651269) is 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea.
What is the SMILES notation for 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea?
The canonical SMILES for 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea is CCN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(C)=O)C(=O)NC1CCCC1.
What is the InChIKey of 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea?
The InChIKey is HWKRYOWXXXZXJP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-23(21(27)22-17-11-7-8-12-17)13-18-20(16-9-5-4-6-10-16)19(14-25)24(18)15(2)26/h4-6,9-10,17-20,25H,3,7-8,11-14H2,1-2H3,(H,22,27)/t18-,19+,20-/m0/s1.
What are the key properties of 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea?
1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea has a molecular weight of 373.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea is sourced from PubChem (CID 54651269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).