(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol

C22H25NO4 — CID 50960344

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol
SMILESCOc1ccccc1/C=C/CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C22H25NO4/c1-25-20-7-3-2-5-16(20)6-4-11-23-12-10-18(19(24)14-23)17-8-9-21-22(13-17)27-15-26-21/h2-9,13,18-19,24H,10-12,14-15H2,1H3/b6-4+/t18-,19+/m0/s1
InChIKeyQMTZNPYZFRSTGM-DPCDFWGDSA-N
MW367.45 g/mol
LogP3.29
Rot. Bonds5

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol (PubChem CID 50960344) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol
PubChem CID50960344
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol
SMILESCOc1ccccc1/C=C/CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C22H25NO4/c1-25-20-7-3-2-5-16(20)6-4-11-23-12-10-18(19(24)14-23)17-8-9-21-22(13-17)27-15-26-21/h2-9,13,18-19,24H,10-12,14-15H2,1H3/b6-4+/t18-,19+/m0/s1
InChIKeyQMTZNPYZFRSTGM-DPCDFWGDSA-N
XLogP3.29
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol (CID 50960344) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol is COc1ccccc1/C=C/CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol?
The InChIKey is QMTZNPYZFRSTGM-DPCDFWGDSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-20-7-3-2-5-16(20)6-4-11-23-12-10-18(19(24)14-23)17-8-9-21-22(13-17)27-15-26-21/h2-9,13,18-19,24H,10-12,14-15H2,1H3/b6-4+/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol has a molecular weight of 367.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-ol is sourced from PubChem (CID 50960344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).