[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C19H29N3O3 — CID 8957185

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H29N3O3/c1-13-17(14(2)22(4)21-13)11-12-18(23)25-15(3)19(24)20-16-9-7-5-6-8-10-16/h11-12,15-16H,5-10H2,1-4H3,(H,20,24)/b12-11+/t15-/m0/s1
InChIKeyNINBUOLIZUTZCN-RUMSDORHSA-N
MW347.46 g/mol
LogP2.82
Rot. Bonds5

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 8957185) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID8957185
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H29N3O3/c1-13-17(14(2)22(4)21-13)11-12-18(23)25-15(3)19(24)20-16-9-7-5-6-8-10-16/h11-12,15-16H,5-10H2,1-4H3,(H,20,24)/b12-11+/t15-/m0/s1
InChIKeyNINBUOLIZUTZCN-RUMSDORHSA-N
XLogP2.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792764
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936848
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792682
[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792742
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792474
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55458713
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 9456845
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673279
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 75407115

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 8957185) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NINBUOLIZUTZCN-RUMSDORHSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13-17(14(2)22(4)21-13)11-12-18(23)25-15(3)19(24)20-16-9-7-5-6-8-10-16/h11-12,15-16H,5-10H2,1-4H3,(H,20,24)/b12-11+/t15-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 347.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8957185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).