N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide

C20H28N2O4 — CID 54651675

IUPACN-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CNC(=O)CC)N(C(=O)COC)[C@H]2CO)cc1
InChIInChI=1S/C20H28N2O4/c1-4-6-14-7-9-15(10-8-14)20-16(11-21-18(24)5-2)22(17(20)12-23)19(25)13-26-3/h4,6-10,16-17,20,23H,5,11-13H2,1-3H3,(H,21,24)/b6-4+/t16-,17+,20+/m1/s1
InChIKeySFQSPIRCGUTPKA-YQZQBRGNSA-N
MW360.45 g/mol
LogP1.55
Rot. Bonds8

About N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide

N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide (PubChem CID 54651675) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
PubChem CID54651675
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CNC(=O)CC)N(C(=O)COC)[C@H]2CO)cc1
InChIInChI=1S/C20H28N2O4/c1-4-6-14-7-9-15(10-8-14)20-16(11-21-18(24)5-2)22(17(20)12-23)19(25)13-26-3/h4,6-10,16-17,20,23H,5,11-13H2,1-3H3,(H,21,24)/b6-4+/t16-,17+,20+/m1/s1
InChIKeySFQSPIRCGUTPKA-YQZQBRGNSA-N
XLogP1.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.55
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)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide?
The IUPAC name of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide (CID 54651675) is N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide?
The canonical SMILES for N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide is C/C=C/c1ccc([C@H]2[C@@H](CNC(=O)CC)N(C(=O)COC)[C@H]2CO)cc1.
What is the InChIKey of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide?
The InChIKey is SFQSPIRCGUTPKA-YQZQBRGNSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-6-14-7-9-15(10-8-14)20-16(11-21-18(24)5-2)22(17(20)12-23)19(25)13-26-3/h4,6-10,16-17,20,23H,5,11-13H2,1-3H3,(H,21,24)/b6-4+/t16-,17+,20+/m1/s1.
What are the key properties of N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide?
N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide has a molecular weight of 360.45 g/mol, XLogP of 1.55, 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)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide is sourced from PubChem (CID 54651675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).