tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate

C16H21N3O4S — CID 97171397

IUPACtert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2ncccc2C#N)C1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)23-15(20)19-8-6-12(10-19)11-24(21,22)14-13(9-17)5-4-7-18-14/h4-5,7,12H,6,8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyPPLKQFNREVGENB-LBPRGKRZSA-N
MW351.43 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 97171397) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID97171397
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nametert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2ncccc2C#N)C1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)23-15(20)19-8-6-12(10-19)11-24(21,22)14-13(9-17)5-4-7-18-14/h4-5,7,12H,6,8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyPPLKQFNREVGENB-LBPRGKRZSA-N
XLogP1.98
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176154
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171407
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 97171397) is tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2ncccc2C#N)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is PPLKQFNREVGENB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-16(2,3)23-15(20)19-8-6-12(10-19)11-24(21,22)14-13(9-17)5-4-7-18-14/h4-5,7,12H,6,8,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).