tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate

C29H44N6O6 — CID 158714521

IUPACtert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(c2ccccc2)n2cc(N)cn2)C1.CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24N4O2.C11H20N2O4/c1-18(2,3)24-17(23)21-10-14(11-21)16(13-7-5-4-6-8-13)22-12-15(19)9-20-22;1-11(2,3)17-10(15)13-6-8(7-13)9(14)12(4)16-5/h4-9,12,14,16H,10-11,19H2,1-3H3;8H,6-7H2,1-5H3
InChIKeyIJDLFAPYFAEBFC-UHFFFAOYSA-N
MW572.71 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate (PubChem CID 158714521) has the molecular formula C29H44N6O6 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate
PubChem CID158714521
Molecular FormulaC29H44N6O6
Molecular Weight572.71 g/mol
Exact Mass572.33
IUPAC Nametert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(c2ccccc2)n2cc(N)cn2)C1.CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24N4O2.C11H20N2O4/c1-18(2,3)24-17(23)21-10-14(11-21)16(13-7-5-4-6-8-13)22-12-15(19)9-20-22;1-11(2,3)17-10(15)13-6-8(7-13)9(14)12(4)16-5/h4-9,12,14,16H,10-11,19H2,1-3H3;8H,6-7H2,1-5H3
InChIKeyIJDLFAPYFAEBFC-UHFFFAOYSA-N
XLogP3.79
TPSA132.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate
CID 90036757
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CID 22506711
magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
CID 162014227
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CID 142463276
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CID 142129006
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate
CID 171753487
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid
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tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate
CID 100620224
tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate (CID 158714521) is tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(c2ccccc2)n2cc(N)cn2)C1.CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is IJDLFAPYFAEBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C11H20N2O4/c1-18(2,3)24-17(23)21-10-14(11-21)16(13-7-5-4-6-8-13)22-12-15(19)9-20-22;1-11(2,3)17-10(15)13-6-8(7-13)9(14)12(4)16-5/h4-9,12,14,16H,10-11,19H2,1-3H3;8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 158714521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).