tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate

C18H23N3O4 — CID 137428190

IUPACtert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)c1c2ccccc2nn1CCO
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-9-8-14(20)16(23)15-12-6-4-5-7-13(12)19-21(15)10-11-22/h4-7,14,22H,8-11H2,1-3H3
InChIKeyNUHZBWMSSMPOOY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate

tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate (PubChem CID 137428190) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate
PubChem CID137428190
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)c1c2ccccc2nn1CCO
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-9-8-14(20)16(23)15-12-6-4-5-7-13(12)19-21(15)10-11-22/h4-7,14,22H,8-11H2,1-3H3
InChIKeyNUHZBWMSSMPOOY-UHFFFAOYSA-N
XLogP2.22
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 124873958
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
CID 58580939
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
CID 155220695
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate (CID 137428190) is tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)c1c2ccccc2nn1CCO.
What is the InChIKey of tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate?
The InChIKey is NUHZBWMSSMPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-9-8-14(20)16(23)15-12-6-4-5-7-13(12)19-21(15)10-11-22/h4-7,14,22H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate?
tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-hydroxyethyl)indazole-3-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 137428190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).