bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)

C51H109N7O6 — CID 167683219

IUPACbis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)
SMILESCC(C)N1CC(C)(O)C1.CC(C)N1CC(C)(O)C1.CC(C)N1CCCC1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@](C)(O)C1.CC(C)N1CC[C@](C)(O)C1
InChIInChI=1S/2C8H17NO.4C7H15NO.C7H15N/c2*1-7(2)9-5-4-8(3,10)6-9;2*1-6(2)8-4-7(3,9)5-8;2*1-6(2)8-4-3-7(9)5-8;1-7(2)8-5-3-4-6-8/h2*7,10H,4-6H2,1-3H3;2*6,9H,4-5H2,1-3H3;2*6-7,9H,3-5H2,1-2H3;7H,3-6H2,1-2H3/t2*8-;;;2*7-;/m00..00./s1
InChIKeyVVJVPPIWVAXNRN-QHRLXEEHSA-N
MW916.48 g/mol
LogP5.04
Rot. Bonds7

About bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)

bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol) (PubChem CID 167683219) has the molecular formula C51H109N7O6 and a molecular weight of 916.48 g/mol. Its IUPAC name is bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol).

Molecular Properties

Compound Namebis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)
PubChem CID167683219
Molecular FormulaC51H109N7O6
Molecular Weight916.48 g/mol
Exact Mass915.84
IUPAC Namebis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)
SMILESCC(C)N1CC(C)(O)C1.CC(C)N1CC(C)(O)C1.CC(C)N1CCCC1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@](C)(O)C1.CC(C)N1CC[C@](C)(O)C1
InChIInChI=1S/2C8H17NO.4C7H15NO.C7H15N/c2*1-7(2)9-5-4-8(3,10)6-9;2*1-6(2)8-4-7(3,9)5-8;2*1-6(2)8-4-3-7(9)5-8;1-7(2)8-5-3-4-6-8/h2*7,10H,4-6H2,1-3H3;2*6,9H,4-5H2,1-3H3;2*6-7,9H,3-5H2,1-2H3;7H,3-6H2,1-2H3/t2*8-;;;2*7-;/m00..00./s1
InChIKeyVVJVPPIWVAXNRN-QHRLXEEHSA-N
XLogP5.04
TPSA144.06 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500916.48
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)?
The IUPAC name of bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol) (CID 167683219) is bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol).
What is the SMILES notation for bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)?
The canonical SMILES for bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol) is CC(C)N1CC(C)(O)C1.CC(C)N1CC(C)(O)C1.CC(C)N1CCCC1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@](C)(O)C1.CC(C)N1CC[C@](C)(O)C1.
What is the InChIKey of bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)?
The InChIKey is VVJVPPIWVAXNRN-QHRLXEEHSA-N. The full InChI is InChI=1S/2C8H17NO.4C7H15NO.C7H15N/c2*1-7(2)9-5-4-8(3,10)6-9;2*1-6(2)8-4-7(3,9)5-8;2*1-6(2)8-4-3-7(9)5-8;1-7(2)8-5-3-4-6-8/h2*7,10H,4-6H2,1-3H3;2*6,9H,4-5H2,1-3H3;2*6-7,9H,3-5H2,1-2H3;7H,3-6H2,1-2H3/t2*8-;;;2*7-;/m00..00./s1.
What are the key properties of bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)?
bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol) has a molecular weight of 916.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol) is sourced from PubChem (CID 167683219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).