tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate

C16H26N4O2S — CID 97168457

IUPACtert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCSc1nccnc1CN1CC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)19-9-12-5-8-20(10-12)11-13-14(23-4)18-7-6-17-13/h6-7,12H,5,8-11H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyNFZDSTFNQXEVQS-GFCCVEGCSA-N
MW338.48 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 97168457) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID97168457
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCSc1nccnc1CN1CC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)19-9-12-5-8-20(10-12)11-13-14(23-4)18-7-6-17-13/h6-7,12H,5,8-11H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyNFZDSTFNQXEVQS-GFCCVEGCSA-N
XLogP2.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
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tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate (CID 97168457) is tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate is CSc1nccnc1CN1CC[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is NFZDSTFNQXEVQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)19-9-12-5-8-20(10-12)11-13-14(23-4)18-7-6-17-13/h6-7,12H,5,8-11H2,1-4H3,(H,19,21)/t12-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 338.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97168457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).