ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate

C14H22N2O3 — CID 129409435

IUPACethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cnn(C)c1)C1CCOCC1
InChIInChI=1S/C14H22N2O3/c1-3-19-14(17)8-13(11-4-6-18-7-5-11)12-9-15-16(2)10-12/h9-11,13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyVYUBSIXAPQTAQZ-ZDUSSCGKSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds5

About ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate

ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate (PubChem CID 129409435) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
PubChem CID129409435
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cnn(C)c1)C1CCOCC1
InChIInChI=1S/C14H22N2O3/c1-3-19-14(17)8-13(11-4-6-18-7-5-11)12-9-15-16(2)10-12/h9-11,13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyVYUBSIXAPQTAQZ-ZDUSSCGKSA-N
XLogP1.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
ethyl 3-(dimethylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 64541804
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
(1-methylpyrazol-4-yl)-(oxolan-3-yl)methanol
CID 61279320
ethyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 118653603
ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890518
N-[1-(1-methylpyrazol-4-yl)ethyl]-1-(oxan-4-yl)ethanamine
CID 103786000
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
N-ethyl-1-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethanamine
CID 65195339
ethyl 3-cyclopropyl-3-(2-methyl-4-pyridinyl)propanoate
CID 176905020
ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51936842
ethyl 3-(oxan-4-yl)-3-piperidin-1-ylpropanoate
CID 64541395

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate?
The IUPAC name of ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate (CID 129409435) is ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate is CCOC(=O)C[C@H](c1cnn(C)c1)C1CCOCC1.
What is the InChIKey of ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate?
The InChIKey is VYUBSIXAPQTAQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-19-14(17)8-13(11-4-6-18-7-5-11)12-9-15-16(2)10-12/h9-11,13H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate?
ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate has a molecular weight of 266.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 129409435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).