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

C24H32N2O3 — CID 54652209

IUPACN-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)CC3CC3)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C24H32N2O3/c1-3-4-16-7-9-18(10-8-16)23-20(14-25(2)22(28)13-17-5-6-17)26(21(23)15-27)24(29)19-11-12-19/h3-4,7-10,17,19-21,23,27H,5-6,11-15H2,1-2H3/b4-3+/t20-,21+,23-/m1/s1
InChIKeyYSSXVWIIEMOJRT-KMXNFQQPSA-N
MW396.53 g/mol
LogP3.04
Rot. Bonds8

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

N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide (PubChem CID 54652209) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
PubChem CID54652209
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC NameN-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)CC3CC3)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C24H32N2O3/c1-3-4-16-7-9-18(10-8-16)23-20(14-25(2)22(28)13-17-5-6-17)26(21(23)15-27)24(29)19-11-12-19/h3-4,7-10,17,19-21,23,27H,5-6,11-15H2,1-2H3/b4-3+/t20-,21+,23-/m1/s1
InChIKeyYSSXVWIIEMOJRT-KMXNFQQPSA-N
XLogP3.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide (CID 54652209) is N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide is C/C=C/c1ccc([C@@H]2[C@@H](CN(C)C(=O)CC3CC3)N(C(=O)C3CC3)[C@H]2CO)cc1.
What is the InChIKey of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
The InChIKey is YSSXVWIIEMOJRT-KMXNFQQPSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-4-16-7-9-18(10-8-16)23-20(14-25(2)22(28)13-17-5-6-17)26(21(23)15-27)24(29)19-11-12-19/h3-4,7-10,17,19-21,23,27H,5-6,11-15H2,1-2H3/b4-3+/t20-,21+,23-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide has a molecular weight of 396.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 54652209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).