(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C21H27NO6 — CID 23930923

IUPAC(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
InChIInChI=1S/C21H27NO6/c1-2-25-21-15(4-3-9-23)16(11-19(28-21)20(24)22-14-6-7-14)13-5-8-17-18(10-13)27-12-26-17/h5,8,10-11,14-16,21,23H,2-4,6-7,9,12H2,1H3,(H,22,24)/t15-,16+,21+/m0/s1
InChIKeyJFPVMUMSYIMXOL-GCKMJXCFSA-N
MW389.45 g/mol
LogP2.44
Rot. Bonds8

About (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930923) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930923
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
InChIInChI=1S/C21H27NO6/c1-2-25-21-15(4-3-9-23)16(11-19(28-21)20(24)22-14-6-7-14)13-5-8-17-18(10-13)27-12-26-17/h5,8,10-11,14-16,21,23H,2-4,6-7,9,12H2,1H3,(H,22,24)/t15-,16+,21+/m0/s1
InChIKeyJFPVMUMSYIMXOL-GCKMJXCFSA-N
XLogP2.44
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930923) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JFPVMUMSYIMXOL-GCKMJXCFSA-N. The full InChI is InChI=1S/C21H27NO6/c1-2-25-21-15(4-3-9-23)16(11-19(28-21)20(24)22-14-6-7-14)13-5-8-17-18(10-13)27-12-26-17/h5,8,10-11,14-16,21,23H,2-4,6-7,9,12H2,1H3,(H,22,24)/t15-,16+,21+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).