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Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide

C16H24N2O4S — CID 165075706

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
SMILESCc1cccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1.O=S=O
InChIInChI=1S/C16H24N2O2.O2S/c1-12-6-5-7-14(10-12)18-9-8-13(11-18)17-15(19)20-16(2,3)4;1-3-2/h5-7,10,13H,8-9,11H2,1-4H3,(H,17,19);/t13-;/m1./s1
InChIKeyUGOZFXVEQBPCNW-BTQNPOSSSA-N
MW340.45 g/mol
LogP2.43
Rot. Bonds2

About Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide

Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide (PubChem CID 165075706) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide.

Molecular Properties

Compound NameTert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
PubChem CID165075706
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nametert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
SMILESCc1cccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1.O=S=O
InChIInChI=1S/C16H24N2O2.O2S/c1-12-6-5-7-14(10-12)18-9-8-13(11-18)17-15(19)20-16(2,3)4;1-3-2/h5-7,10,13H,8-9,11H2,1-4H3,(H,17,19);/t13-;/m1./s1
InChIKeyUGOZFXVEQBPCNW-BTQNPOSSSA-N
XLogP2.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide?
The IUPAC name of Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide (CID 165075706) is tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide.
What is the SMILES notation for Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide?
The canonical SMILES for Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide is Cc1cccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1.O=S=O.
What is the InChIKey of Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide?
The InChIKey is UGOZFXVEQBPCNW-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H24N2O2.O2S/c1-12-6-5-7-14(10-12)18-9-8-13(11-18)17-15(19)20-16(2,3)4;1-3-2/h5-7,10,13H,8-9,11H2,1-4H3,(H,17,19);/t13-;/m1./s1.
What are the key properties of Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide?
Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide has a molecular weight of 340.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide is sourced from PubChem (CID 165075706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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