tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate

C16H25NO2 — CID 142015053

IUPACtert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate
SMILESCC1C=CC([C@@H]2CCN(C(=O)OC(C)(C)C)C2)=CC1
InChIInChI=1S/C16H25NO2/c1-12-5-7-13(8-6-12)14-9-10-17(11-14)15(18)19-16(2,3)4/h5,7-8,12,14H,6,9-11H2,1-4H3/t12?,14-/m1/s1
InChIKeyGDBAYTQQUWECAN-TYZXPVIJSA-N
MW263.38 g/mol
LogP3.77
Rot. Bonds1

About tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate (PubChem CID 142015053) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate
PubChem CID142015053
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate
SMILESCC1C=CC([C@@H]2CCN(C(=O)OC(C)(C)C)C2)=CC1
InChIInChI=1S/C16H25NO2/c1-12-5-7-13(8-6-12)14-9-10-17(11-14)15(18)19-16(2,3)4/h5,7-8,12,14H,6,9-11H2,1-4H3/t12?,14-/m1/s1
InChIKeyGDBAYTQQUWECAN-TYZXPVIJSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate (CID 142015053) is tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate is CC1C=CC([C@@H]2CCN(C(=O)OC(C)(C)C)C2)=CC1.
What is the InChIKey of tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is GDBAYTQQUWECAN-TYZXPVIJSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-5-7-13(8-6-12)14-9-10-17(11-14)15(18)19-16(2,3)4/h5,7-8,12,14H,6,9-11H2,1-4H3/t12?,14-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142015053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).