tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

C15H22ClN3O2S — CID 97031973

IUPACtert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(SC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C15H22ClN3O2S/c1-10-8-17-13(18-12(10)16)22-9-11-6-5-7-19(11)14(20)21-15(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyJNFDRCGXDBJIQY-NSHDSACASA-N
MW343.88 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 97031973) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID97031973
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Nametert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(SC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C15H22ClN3O2S/c1-10-8-17-13(18-12(10)16)22-9-11-6-5-7-19(11)14(20)21-15(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyJNFDRCGXDBJIQY-NSHDSACASA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
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CID 22961840
tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031836
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
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tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
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tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 97031973) is tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is Cc1cnc(SC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is JNFDRCGXDBJIQY-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-10-8-17-13(18-12(10)16)22-9-11-6-5-7-19(11)14(20)21-15(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 343.88 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97031973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).