[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C16H23N3O4 — CID 7792952

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H23N3O4/c1-11-14(12(2)19(3)18-11)6-7-16(21)23-10-15(20)17-9-13-5-4-8-22-13/h6-7,13H,4-5,8-10H2,1-3H3,(H,17,20)/b7-6+/t13-/m0/s1
InChIKeyLWTUWLBIXRLWAT-YBJDMEARSA-N
MW321.38 g/mol
LogP0.89
Rot. Bonds6

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792952) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792952
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H23N3O4/c1-11-14(12(2)19(3)18-11)6-7-16(21)23-10-15(20)17-9-13-5-4-8-22-13/h6-7,13H,4-5,8-10H2,1-3H3,(H,17,20)/b7-6+/t13-/m0/s1
InChIKeyLWTUWLBIXRLWAT-YBJDMEARSA-N
XLogP0.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 6081137
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966220
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77050229
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538626

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792952) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is LWTUWLBIXRLWAT-YBJDMEARSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-14(12(2)19(3)18-11)6-7-16(21)23-10-15(20)17-9-13-5-4-8-22-13/h6-7,13H,4-5,8-10H2,1-3H3,(H,17,20)/b7-6+/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).