tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate

C19H29NO2 — CID 169495150

IUPACtert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H29NO2/c1-18(2,3)16-9-7-14(8-10-16)15-11-12-20(13-15)17(21)22-19(4,5)6/h7-10,15H,11-13H2,1-6H3
InChIKeyNSUOQQABBRRTGW-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate (PubChem CID 169495150) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
PubChem CID169495150
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nametert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H29NO2/c1-18(2,3)16-9-7-14(8-10-16)15-11-12-20(13-15)17(21)22-19(4,5)6/h7-10,15H,11-13H2,1-6H3
InChIKeyNSUOQQABBRRTGW-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate (CID 169495150) is tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is NSUOQQABBRRTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18(2,3)16-9-7-14(8-10-16)15-11-12-20(13-15)17(21)22-19(4,5)6/h7-10,15H,11-13H2,1-6H3.
What are the key properties of tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169495150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).