2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate

C17H25NO2 — CID 174192662

IUPAC2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CC[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C17H25NO2/c1-5-16(2,3)20-15(19)18-12-11-17(4,13-18)14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3/t17-/m1/s1
InChIKeyCXIOYCNXLCIIGG-QGZVFWFLSA-N
MW275.39 g/mol
LogP3.98
Rot. Bonds3

About 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate

2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate (PubChem CID 174192662) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
PubChem CID174192662
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CC[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C17H25NO2/c1-5-16(2,3)20-15(19)18-12-11-17(4,13-18)14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3/t17-/m1/s1
InChIKeyCXIOYCNXLCIIGG-QGZVFWFLSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
2,2-dimethyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 142910401
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
ethyl 4-(4-tert-butylphenyl)-4-methylpiperidine-1-carboxylate
CID 129156425
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195
2-methylbutan-2-yl 3-tert-butyl-3-(2,2-dimethylbutanoyloxy)pyrrolidine-1-carboxylate
CID 161302334
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
(3-methyl-3-phenylpyrrolidin-1-yl)-pyrrolidin-2-ylmethanone
CID 119337174

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate (CID 174192662) is 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate is CCC(C)(C)OC(=O)N1CC[C@@](C)(c2ccccc2)C1.
What is the InChIKey of 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is CXIOYCNXLCIIGG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-16(2,3)20-15(19)18-12-11-17(4,13-18)14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 174192662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).