(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide

C22H31N3O3 — CID 54651574

IUPAC(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CNC(=O)C3CC3)N(C(=O)NCCC)[C@H]2CO)cc1
InChIInChI=1S/C22H31N3O3/c1-3-5-15-6-8-16(9-7-15)20-18(13-24-21(27)17-10-11-17)25(19(20)14-26)22(28)23-12-4-2/h3,5-9,17-20,26H,4,10-14H2,1-2H3,(H,23,28)(H,24,27)/b5-3+/t18-,19+,20+/m1/s1
InChIKeyNJQPGASMIDWZCK-VNGCLEENSA-N
MW385.51 g/mol
LogP2.49
Rot. Bonds8

About (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide

(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide (PubChem CID 54651574) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
PubChem CID54651574
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CNC(=O)C3CC3)N(C(=O)NCCC)[C@H]2CO)cc1
InChIInChI=1S/C22H31N3O3/c1-3-5-15-6-8-16(9-7-15)20-18(13-24-21(27)17-10-11-17)25(19(20)14-26)22(28)23-12-4-2/h3,5-9,17-20,26H,4,10-14H2,1-2H3,(H,23,28)(H,24,27)/b5-3+/t18-,19+,20+/m1/s1
InChIKeyNJQPGASMIDWZCK-VNGCLEENSA-N
XLogP2.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962
N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651964
(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54652115
N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
CID 54651675
(2R,3R,4R)-2-(acetamidomethyl)-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54651898
(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide
CID 54652221
N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652055
N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide
CID 54652057
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54651689
(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54652183
N-[[(2S,3S,4S)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652123
N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651745

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide (CID 54651574) is (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide is C/C=C/c1ccc([C@H]2[C@@H](CNC(=O)C3CC3)N(C(=O)NCCC)[C@H]2CO)cc1.
What is the InChIKey of (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
The InChIKey is NJQPGASMIDWZCK-VNGCLEENSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-5-15-6-8-16(9-7-15)20-18(13-24-21(27)17-10-11-17)25(19(20)14-26)22(28)23-12-4-2/h3,5-9,17-20,26H,4,10-14H2,1-2H3,(H,23,28)(H,24,27)/b5-3+/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide?
(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54651574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).