tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate

C23H32N3O3+ — CID 155115248

IUPACtert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)(C)C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C23H31N3O3/c1-17-10-8-13-19(22(28)29-23(2,3)4)21(17)24-20(27)16-25-14-9-15-26(25)18-11-6-5-7-12-18/h8-10,13-15,18H,5-7,11-12,16H2,1-4H3/p+1
InChIKeyNXESOLUMSAANSF-UHFFFAOYSA-O
MW398.53 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate

tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate (PubChem CID 155115248) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
PubChem CID155115248
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Nametert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)(C)C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C23H31N3O3/c1-17-10-8-13-19(22(28)29-23(2,3)4)21(17)24-20(27)16-25-14-9-15-26(25)18-11-6-5-7-12-18/h8-10,13-15,18H,5-7,11-12,16H2,1-4H3/p+1
InChIKeyNXESOLUMSAANSF-UHFFFAOYSA-O
XLogP4.18
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The IUPAC name of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate (CID 155115248) is tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate is Cc1cccc(C(=O)OC(C)(C)C)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The InChIKey is NXESOLUMSAANSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-17-10-8-13-19(22(28)29-23(2,3)4)21(17)24-20(27)16-25-14-9-15-26(25)18-11-6-5-7-12-18/h8-10,13-15,18H,5-7,11-12,16H2,1-4H3/p+1.
What are the key properties of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate has a molecular weight of 398.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 155115248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).