(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide

C21H28N2O5 — CID 6724103

IUPAC(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N[C@@H](CO)C(=O)NC1CCCCCCC1
InChIInChI=1S/C21H28N2O5/c24-13-17(21(26)22-16-6-4-2-1-3-5-7-16)23-20(25)11-9-15-8-10-18-19(12-15)28-14-27-18/h8-12,16-17,24H,1-7,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyHSWWFVVZGNBKDN-KRWDZBQOSA-N
MW388.46 g/mol
LogP2.13
Rot. Bonds6

About (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide

(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide (PubChem CID 6724103) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
PubChem CID6724103
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N[C@@H](CO)C(=O)NC1CCCCCCC1
InChIInChI=1S/C21H28N2O5/c24-13-17(21(26)22-16-6-4-2-1-3-5-7-16)23-20(25)11-9-15-8-10-18-19(12-15)28-14-27-18/h8-12,16-17,24H,1-7,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyHSWWFVVZGNBKDN-KRWDZBQOSA-N
XLogP2.13
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
CID 139214106
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide?
The IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide (CID 6724103) is (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide is O=C(C=Cc1ccc2c(c1)OCO2)N[C@@H](CO)C(=O)NC1CCCCCCC1.
What is the InChIKey of (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide?
The InChIKey is HSWWFVVZGNBKDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-13-17(21(26)22-16-6-4-2-1-3-5-7-16)23-20(25)11-9-15-8-10-18-19(12-15)28-14-27-18/h8-12,16-17,24H,1-7,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide?
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide has a molecular weight of 388.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide is sourced from PubChem (CID 6724103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).