(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid

C20H31N3O5 — CID 11234778

IUPAC(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid
SMILESCC(=O)[C@@]1(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(C(=O)O)=C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H31N3O5/c1-12(13(2)10-22-23-21)9-20(14(3)24)7-6-15(18(25)26)8-16(20)17-11-27-19(4,5)28-17/h8,12-13,16-17H,6-7,9-11H2,1-5H3,(H,25,26)/t12-,13-,16+,17+,20-/m0/s1
InChIKeyZSTDJFROJSAZSF-XAAHCIJYSA-N
MW393.48 g/mol
LogP4.11
Rot. Bonds8

About (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid

(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid (PubChem CID 11234778) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid
PubChem CID11234778
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid
SMILESCC(=O)[C@@]1(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(C(=O)O)=C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H31N3O5/c1-12(13(2)10-22-23-21)9-20(14(3)24)7-6-15(18(25)26)8-16(20)17-11-27-19(4,5)28-17/h8,12-13,16-17H,6-7,9-11H2,1-5H3,(H,25,26)/t12-,13-,16+,17+,20-/m0/s1
InChIKeyZSTDJFROJSAZSF-XAAHCIJYSA-N
XLogP4.11
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol
CID 159544963
1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde
CID 91193622
(4R)-4-(4-azidobutyl)-2,2-dimethyl-1,3-dioxolane
CID 46868038
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 129207713
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
CID 91009900
1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol
CID 162409844
(2S,3S)-2-amino-4-azido-3-methylbutanoic acid
CID 162717706
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 160625319
(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 72701015
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 53483843
(2R)-3-azido-2-methylpropanoic acid
CID 13116883

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid (CID 11234778) is (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid is CC(=O)[C@@]1(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(C(=O)O)=C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid?
The InChIKey is ZSTDJFROJSAZSF-XAAHCIJYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-12(13(2)10-22-23-21)9-20(14(3)24)7-6-15(18(25)26)8-16(20)17-11-27-19(4,5)28-17/h8,12-13,16-17H,6-7,9-11H2,1-5H3,(H,25,26)/t12-,13-,16+,17+,20-/m0/s1.
What are the key properties of (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid?
(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 11234778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).