tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate

C19H27N5O5 — CID 164938344

IUPACtert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCOc1nccc(OCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1
InChIInChI=1S/C19H27N5O5/c1-18(2,3)29-17(26)24-8-19(9-24,10-25)11-28-13-5-6-21-16(27-4)15(13)12-7-14(20)23-22-12/h5-7,25H,8-11H2,1-4H3,(H3,20,22,23)
InChIKeyJGXZBTSCXRFMDD-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.67
Rot. Bonds6

About tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 164938344) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID164938344
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Nametert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCOc1nccc(OCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1
InChIInChI=1S/C19H27N5O5/c1-18(2,3)29-17(26)24-8-19(9-24,10-25)11-28-13-5-6-21-16(27-4)15(13)12-7-14(20)23-22-12/h5-7,25H,8-11H2,1-4H3,(H3,20,22,23)
InChIKeyJGXZBTSCXRFMDD-UHFFFAOYSA-N
XLogP1.67
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
CID 163407431
tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-methylazetidine-1-carboxylate
CID 164938399
tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 164938342
tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate
CID 164938364
tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate
CID 177118408
tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate
CID 177118375
tert-butyl 3-fluoro-3-[(2-methoxy-4-methyl-3-pyridinyl)methylcarbamoyloxymethyl]azetidine-1-carboxylate
CID 166392853
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103
tert-butyl 3-(4-methoxyquinazolin-6-yl)-3-methylazetidine-1-carboxylate
CID 166539273
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate (CID 164938344) is tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate is COc1nccc(OCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1.
What is the InChIKey of tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is JGXZBTSCXRFMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-18(2,3)29-17(26)24-8-19(9-24,10-25)11-28-13-5-6-21-16(27-4)15(13)12-7-14(20)23-22-12/h5-7,25H,8-11H2,1-4H3,(H3,20,22,23).
What are the key properties of tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 164938344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).