tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate

C22H33NO3 — CID 135323175

IUPACtert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccccc2)(C2OCC2(C)C)C1
InChIInChI=1S/C22H33NO3/c1-20(2,3)26-19(24)23-14-13-22(15-23,18-21(4,5)16-25-18)12-11-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3
InChIKeyKUQOHLPKSYIDOJ-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate (PubChem CID 135323175) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate
PubChem CID135323175
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccccc2)(C2OCC2(C)C)C1
InChIInChI=1S/C22H33NO3/c1-20(2,3)26-19(24)23-14-13-22(15-23,18-21(4,5)16-25-18)12-11-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3
InChIKeyKUQOHLPKSYIDOJ-UHFFFAOYSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
CID 122417502
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate (CID 135323175) is tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2ccccc2)(C2OCC2(C)C)C1.
What is the InChIKey of tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate?
The InChIKey is KUQOHLPKSYIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-20(2,3)26-19(24)23-14-13-22(15-23,18-21(4,5)16-25-18)12-11-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3.
What are the key properties of tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135323175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).