tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate

C16H27N3O3 — CID 75436069

IUPACtert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1ccn(C)c1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-10-13(14(11-19)21-5)17-8-12-6-7-18(4)9-12/h6-7,9,13-14,17H,8,10-11H2,1-5H3/t13?,14-/m0/s1
InChIKeyJBWVGGHLPOJMAH-KZUDCZAMSA-N
MW309.41 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 75436069) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate
PubChem CID75436069
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1ccn(C)c1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-10-13(14(11-19)21-5)17-8-12-6-7-18(4)9-12/h6-7,9,13-14,17H,8,10-11H2,1-5H3/t13?,14-/m0/s1
InChIKeyJBWVGGHLPOJMAH-KZUDCZAMSA-N
XLogP1.75
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate (CID 75436069) is tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1ccn(C)c1.
What is the InChIKey of tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is JBWVGGHLPOJMAH-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-10-13(14(11-19)21-5)17-8-12-6-7-18(4)9-12/h6-7,9,13-14,17H,8,10-11H2,1-5H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-4-[(1-methylpyrrol-3-yl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75436069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).