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

C21H28N2O3 — CID 54651842

IUPACN-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(C)=O
InChIInChI=1S/C21H28N2O3/c1-3-20(26)22-12-18-21(19(13-24)23(18)14(2)25)17-10-8-16(9-11-17)15-6-4-5-7-15/h6,8-11,18-19,21,24H,3-5,7,12-13H2,1-2H3,(H,22,26)/t18-,19-,21-/m1/s1
InChIKeyCXRQKXDLSRZGRM-SFHLNBCPSA-N
MW356.47 g/mol
LogP2.46
Rot. Bonds6

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

N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide (PubChem CID 54651842) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
PubChem CID54651842
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(C)=O
InChIInChI=1S/C21H28N2O3/c1-3-20(26)22-12-18-21(19(13-24)23(18)14(2)25)17-10-8-16(9-11-17)15-6-4-5-7-15/h6,8-11,18-19,21,24H,3-5,7,12-13H2,1-2H3,(H,22,26)/t18-,19-,21-/m1/s1
InChIKeyCXRQKXDLSRZGRM-SFHLNBCPSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide?
The IUPAC name of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide (CID 54651842) is N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide?
The canonical SMILES for N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide is CCC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide?
The InChIKey is CXRQKXDLSRZGRM-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-20(26)22-12-18-21(19(13-24)23(18)14(2)25)17-10-8-16(9-11-17)15-6-4-5-7-15/h6,8-11,18-19,21,24H,3-5,7,12-13H2,1-2H3,(H,22,26)/t18-,19-,21-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide?
N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide has a molecular weight of 356.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide is sourced from PubChem (CID 54651842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).