tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate

C16H25N3O2 — CID 97176737

IUPACtert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H25N3O2/c1-12-7-8-14(17-10-12)18-11-13-6-5-9-19(13)15(20)21-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyVPIMMPJKZSSJSL-ZDUSSCGKSA-N
MW291.39 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97176737) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97176737
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H25N3O2/c1-12-7-8-14(17-10-12)18-11-13-6-5-9-19(13)15(20)21-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyVPIMMPJKZSSJSL-ZDUSSCGKSA-N
XLogP3.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (CID 97176737) is tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is Cc1ccc(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VPIMMPJKZSSJSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-7-8-14(17-10-12)18-11-13-6-5-9-19(13)15(20)21-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97176737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).