tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate

C16H24N2O3S — CID 153376763

IUPACtert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCOc1ncccc1C(S)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-9-7-11(10-18)13(22)12-6-5-8-17-14(12)20-4/h5-6,8,11,13,22H,7,9-10H2,1-4H3/t11-,13?/m0/s1
InChIKeyQNZHQNNZIAZJMN-AMGKYWFPSA-N
MW324.45 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 153376763) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID153376763
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCOc1ncccc1C(S)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-9-7-11(10-18)13(22)12-6-5-8-17-14(12)20-4/h5-6,8,11,13,22H,7,9-10H2,1-4H3/t11-,13?/m0/s1
InChIKeyQNZHQNNZIAZJMN-AMGKYWFPSA-N
XLogP3.32
TPSA51.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate (CID 153376763) is tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate is COc1ncccc1C(S)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is QNZHQNNZIAZJMN-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-9-7-11(10-18)13(22)12-6-5-8-17-14(12)20-4/h5-6,8,11,13,22H,7,9-10H2,1-4H3/t11-,13?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-methoxy-3-pyridinyl)-sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153376763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).