N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide

C23H30N2O4 — CID 54651290

IUPACN-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1
InChIInChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1
InChIKeyQFILKHAMRPHMJJ-URVUXULASA-N
MW398.50 g/mol
LogP2.08
Rot. Bonds8

About N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide

N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide (PubChem CID 54651290) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
PubChem CID54651290
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1
InChIInChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1
InChIKeyQFILKHAMRPHMJJ-URVUXULASA-N
XLogP2.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide (CID 54651290) is N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1.
What is the InChIKey of N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is QFILKHAMRPHMJJ-URVUXULASA-N. The full InChI is InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1.
What are the key properties of N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide?
N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 398.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 54651290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).