tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate

C16H26N4O3 — CID 107094817

IUPACtert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
SMILESC=Cn1cc(CNC2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)cn1
InChIInChI=1S/C16H26N4O3/c1-6-20-9-12(8-18-20)7-17-13-10-19(11-14(13)22-5)15(21)23-16(2,3)4/h6,8-9,13-14,17H,1,7,10-11H2,2-5H3/t13?,14-/m0/s1
InChIKeyHKGJXYCDWDKCSJ-KZUDCZAMSA-N
MW322.41 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107094817) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID107094817
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
SMILESC=Cn1cc(CNC2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)cn1
InChIInChI=1S/C16H26N4O3/c1-6-20-9-12(8-18-20)7-17-13-10-19(11-14(13)22-5)15(21)23-16(2,3)4/h6,8-9,13-14,17H,1,7,10-11H2,2-5H3/t13?,14-/m0/s1
InChIKeyHKGJXYCDWDKCSJ-KZUDCZAMSA-N
XLogP1.71
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 107095533
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tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
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tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
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tert-butyl N-[2-cyclopropyl-2-[(1-ethenylpyrazol-4-yl)methylamino]ethyl]carbamate
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tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate (CID 107094817) is tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate is C=Cn1cc(CNC2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)cn1.
What is the InChIKey of tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is HKGJXYCDWDKCSJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-6-20-9-12(8-18-20)7-17-13-10-19(11-14(13)22-5)15(21)23-16(2,3)4/h6,8-9,13-14,17H,1,7,10-11H2,2-5H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107094817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).