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

C22H32N2O2 — CID 54651457

IUPACN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESC/C=C/c1ccc([C@H]2[C@H](CO)N[C@H]2CN(C(=O)C2CCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O2/c1-4-6-16-9-11-17(12-10-16)21-19(23-20(21)14-25)13-24(15(2)3)22(26)18-7-5-8-18/h4,6,9-12,15,18-21,23,25H,5,7-8,13-14H2,1-3H3/b6-4+/t19-,20-,21+/m0/s1
InChIKeyHPOHRDWPCZRFFC-YAFXYNAESA-N
MW356.51 g/mol
LogP3.17
Rot. Bonds7

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

N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide (PubChem CID 54651457) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
PubChem CID54651457
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESC/C=C/c1ccc([C@H]2[C@H](CO)N[C@H]2CN(C(=O)C2CCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O2/c1-4-6-16-9-11-17(12-10-16)21-19(23-20(21)14-25)13-24(15(2)3)22(26)18-7-5-8-18/h4,6,9-12,15,18-21,23,25H,5,7-8,13-14H2,1-3H3/b6-4+/t19-,20-,21+/m0/s1
InChIKeyHPOHRDWPCZRFFC-YAFXYNAESA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
The IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide (CID 54651457) is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide.
What is the SMILES notation for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
The canonical SMILES for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide is C/C=C/c1ccc([C@H]2[C@H](CO)N[C@H]2CN(C(=O)C2CCC2)C(C)C)cc1.
What is the InChIKey of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
The InChIKey is HPOHRDWPCZRFFC-YAFXYNAESA-N. The full InChI is InChI=1S/C22H32N2O2/c1-4-6-16-9-11-17(12-10-16)21-19(23-20(21)14-25)13-24(15(2)3)22(26)18-7-5-8-18/h4,6,9-12,15,18-21,23,25H,5,7-8,13-14H2,1-3H3/b6-4+/t19-,20-,21+/m0/s1.
What are the key properties of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide has a molecular weight of 356.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide is sourced from PubChem (CID 54651457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).