tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate

C19H29NO2 — CID 164551544

IUPACtert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)Cc1ccccc1[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO2/c1-14(2)13-15-9-6-7-10-16(15)17-11-8-12-20(17)18(21)22-19(3,4)5/h6-7,9-10,14,17H,8,11-13H2,1-5H3/t17-/m0/s1
InChIKeyJKBKZCXNRRIIKZ-KRWDZBQOSA-N
MW303.45 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 164551544) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID164551544
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nametert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)Cc1ccccc1[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO2/c1-14(2)13-15-9-6-7-10-16(15)17-11-8-12-20(17)18(21)22-19(3,4)5/h6-7,9-10,14,17H,8,11-13H2,1-5H3/t17-/m0/s1
InChIKeyJKBKZCXNRRIIKZ-KRWDZBQOSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 170947825
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tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
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CID 53469483
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
tert-butyl 2-[2-(2-methylpropylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540145
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate (CID 164551544) is tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate is CC(C)Cc1ccccc1[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is JKBKZCXNRRIIKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO2/c1-14(2)13-15-9-6-7-10-16(15)17-11-8-12-20(17)18(21)22-19(3,4)5/h6-7,9-10,14,17H,8,11-13H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164551544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).