tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate

C16H28N4O2 — CID 97342026

IUPACtert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCN1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-10-12(9-17)14(11-20)18-13-5-7-19(4)8-6-13/h12-14,18H,5-8,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyOUCDIYPKXGRTSL-TZMCWYRMSA-N
MW308.43 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 97342026) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID97342026
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCN1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-10-12(9-17)14(11-20)18-13-5-7-19(4)8-6-13/h12-14,18H,5-8,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyOUCDIYPKXGRTSL-TZMCWYRMSA-N
XLogP1.43
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
CID 130667425
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl N-[2-[(1-methylpiperidin-4-yl)amino]cyclopentyl]carbamate
CID 86794453
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl 2-methyl-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 104955727
tert-butyl 3-cyano-4-[(3-cyclopentyl-2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 75456605
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 97342026) is tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate is CN1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1.
What is the InChIKey of tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is OUCDIYPKXGRTSL-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-10-12(9-17)14(11-20)18-13-5-7-19(4)8-6-13/h12-14,18H,5-8,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97342026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).