3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate

C24H36N2O4 — CID 170295804

IUPAC3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate
SMILESCC(C)=C(C)c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)OC(C)C(C)C)CN2)cc1
InChIInChI=1S/C24H36N2O4/c1-14(2)16(5)19-8-10-20(11-9-19)17(6)26-23(27)22-12-21(13-25-22)30-24(28)29-18(7)15(3)4/h8-11,15,17-18,21-22,25H,12-13H2,1-7H3,(H,26,27)/t17-,18?,21+,22-/m0/s1
InChIKeyVMJYXBVDOPTMBS-RNAMFRHHSA-N
MW416.56 g/mol
LogP4.61
Rot. Bonds7

About 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate

3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate (PubChem CID 170295804) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Name3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate
PubChem CID170295804
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate
SMILESCC(C)=C(C)c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)OC(C)C(C)C)CN2)cc1
InChIInChI=1S/C24H36N2O4/c1-14(2)16(5)19-8-10-20(11-9-19)17(6)26-23(27)22-12-21(13-25-22)30-24(28)29-18(7)15(3)4/h8-11,15,17-18,21-22,25H,12-13H2,1-7H3,(H,26,27)/t17-,18?,21+,22-/m0/s1
InChIKeyVMJYXBVDOPTMBS-RNAMFRHHSA-N
XLogP4.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate with MolForge

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81349681
4-methoxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61213616
4-methoxy-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 61214153
[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
CID 175909303
4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71204704
N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438638
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81366720
(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid
CID 58879022
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81373074
N-[1-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702940
N-[1-(furan-2-yl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 61213451

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate?
The IUPAC name of 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate (CID 170295804) is 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate.
What is the SMILES notation for 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate?
The canonical SMILES for 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate is CC(C)=C(C)c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)OC(C)C(C)C)CN2)cc1.
What is the InChIKey of 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate?
The InChIKey is VMJYXBVDOPTMBS-RNAMFRHHSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-14(2)16(5)19-8-10-20(11-9-19)17(6)26-23(27)22-12-21(13-25-22)30-24(28)29-18(7)15(3)4/h8-11,15,17-18,21-22,25H,12-13H2,1-7H3,(H,26,27)/t17-,18?,21+,22-/m0/s1.
What are the key properties of 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate?
3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate has a molecular weight of 416.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 170295804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).