(1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane

C25H48N2 — CID 146435445

IUPAC(1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane
SMILESC[C@@H]1[C@@H](C(C)(C)C)N(C)C(CC(C)(C)[C@@H]2[C@H]3CC3CCN2C(C)(C)C)[C@@H]1C
InChIInChI=1S/C25H48N2/c1-16-17(2)21(23(3,4)5)26(11)20(16)15-25(9,10)22-19-14-18(19)12-13-27(22)24(6,7)8/h16-22H,12-15H2,1-11H3/t16-,17+,18?,19+,20?,21+,22+/m1/s1
InChIKeyAVRQMEMGRMSHKC-SQPWWIFISA-N
MW376.67 g/mol
LogP5.91
Rot. Bonds3

About (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane

(1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane (PubChem CID 146435445) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane
PubChem CID146435445
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name(1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane
SMILESC[C@@H]1[C@@H](C(C)(C)C)N(C)C(CC(C)(C)[C@@H]2[C@H]3CC3CCN2C(C)(C)C)[C@@H]1C
InChIInChI=1S/C25H48N2/c1-16-17(2)21(23(3,4)5)26(11)20(16)15-25(9,10)22-19-14-18(19)12-13-27(22)24(6,7)8/h16-22H,12-15H2,1-11H3/t16-,17+,18?,19+,20?,21+,22+/m1/s1
InChIKeyAVRQMEMGRMSHKC-SQPWWIFISA-N
XLogP5.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane (CID 146435445) is (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane is C[C@@H]1[C@@H](C(C)(C)C)N(C)C(CC(C)(C)[C@@H]2[C@H]3CC3CCN2C(C)(C)C)[C@@H]1C.
What is the InChIKey of (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is AVRQMEMGRMSHKC-SQPWWIFISA-N. The full InChI is InChI=1S/C25H48N2/c1-16-17(2)21(23(3,4)5)26(11)20(16)15-25(9,10)22-19-14-18(19)12-13-27(22)24(6,7)8/h16-22H,12-15H2,1-11H3/t16-,17+,18?,19+,20?,21+,22+/m1/s1.
What are the key properties of (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane?
(1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 376.67 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-tert-butyl-2-[1-[(3R,4S,5S)-5-tert-butyl-1,3,4-trimethylpyrrolidin-2-yl]-2-methylpropan-2-yl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 146435445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).