tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate

C21H27N3O5 — CID 166087432

IUPACtert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2cnn(C)c2)c1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(26)24-9-8-16(13-24)28-18-7-6-14(19(25)27-5)10-17(18)15-11-22-23(4)12-15/h6-7,10-12,16H,8-9,13H2,1-5H3/t16-/m0/s1
InChIKeyWHPMZEPLFFBXBP-INIZCTEOSA-N
MW401.46 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 166087432) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID166087432
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2cnn(C)c2)c1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(26)24-9-8-16(13-24)28-18-7-6-14(19(25)27-5)10-17(18)15-11-22-23(4)12-15/h6-7,10-12,16H,8-9,13H2,1-5H3/t16-/m0/s1
InChIKeyWHPMZEPLFFBXBP-INIZCTEOSA-N
XLogP3.26
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate (CID 166087432) is tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate is COC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2cnn(C)c2)c1.
What is the InChIKey of tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is WHPMZEPLFFBXBP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-20(26)24-9-8-16(13-24)28-18-7-6-14(19(25)27-5)10-17(18)15-11-22-23(4)12-15/h6-7,10-12,16H,8-9,13H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166087432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).