tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate

C17H27N3O2 — CID 97167671

IUPACtert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccncc1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-7-15(13-20)12-19(4)11-14-5-8-18-9-6-14/h5-6,8-9,15H,7,10-13H2,1-4H3/t15-/m0/s1
InChIKeyOMLUZXCRCASBKO-HNNXBMFYSA-N
MW305.42 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167671) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167671
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccncc1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-7-15(13-20)12-19(4)11-14-5-8-18-9-6-14/h5-6,8-9,15H,7,10-13H2,1-4H3/t15-/m0/s1
InChIKeyOMLUZXCRCASBKO-HNNXBMFYSA-N
XLogP2.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168249
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647809
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71630494
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71648386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (CID 97167671) is tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is CN(Cc1ccncc1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OMLUZXCRCASBKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-7-15(13-20)12-19(4)11-14-5-8-18-9-6-14/h5-6,8-9,15H,7,10-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).