tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate

C15H21ClN2O3S — CID 71629616

IUPACtert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S(=O)Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C15H21ClN2O3S/c1-15(2,3)21-14(19)18-7-6-12(9-18)22(20)10-11-4-5-13(16)17-8-11/h4-5,8,12H,6-7,9-10H2,1-3H3/t12-,22?/m1/s1
InChIKeySANRYGPZNCMMND-PMOHQLOOSA-N
MW344.86 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate (PubChem CID 71629616) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
PubChem CID71629616
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Nametert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S(=O)Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C15H21ClN2O3S/c1-15(2,3)21-14(19)18-7-6-12(9-18)22(20)10-11-4-5-13(16)17-8-11/h4-5,8,12H,6-7,9-10H2,1-3H3/t12-,22?/m1/s1
InChIKeySANRYGPZNCMMND-PMOHQLOOSA-N
XLogP2.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
CID 97171993
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
CID 71630952
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate (CID 71629616) is tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](S(=O)Cc2ccc(Cl)nc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate?
The InChIKey is SANRYGPZNCMMND-PMOHQLOOSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-15(2,3)21-14(19)18-7-6-12(9-18)22(20)10-11-4-5-13(16)17-8-11/h4-5,8,12H,6-7,9-10H2,1-3H3/t12-,22?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate has a molecular weight of 344.86 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).