tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate

C15H19N3O3S — CID 97170956

IUPACtert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)21-14(19)18-7-5-12(10-18)22(20)13-8-11(9-16)4-6-17-13/h4,6,8,12H,5,7,10H2,1-3H3/t12-,22+/m0/s1
InChIKeyRKVCIOCRJPDCDN-AMXDTQDGSA-N
MW321.40 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate (PubChem CID 97170956) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
PubChem CID97170956
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nametert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)21-14(19)18-7-5-12(10-18)22(20)13-8-11(9-16)4-6-17-13/h4,6,8,12H,5,7,10H2,1-3H3/t12-,22+/m0/s1
InChIKeyRKVCIOCRJPDCDN-AMXDTQDGSA-N
XLogP2.07
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate (CID 97170956) is tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2cc(C#N)ccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate?
The InChIKey is RKVCIOCRJPDCDN-AMXDTQDGSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2,3)21-14(19)18-7-5-12(10-18)22(20)13-8-11(9-16)4-6-17-13/h4,6,8,12H,5,7,10H2,1-3H3/t12-,22+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97170956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).