2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile

C10H18N2O2 — CID 131060245

IUPAC2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H18N2O2/c1-7(2)8(3-11)4-12-5-9(13)10(14)6-12/h7-10,13-14H,4-6H2,1-2H3/t8?,9-,10+
InChIKeyNFOWOFDNGKRTDJ-PBINXNQUSA-N
MW198.27 g/mol
LogP-0.18
Rot. Bonds3

About 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile

2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile (PubChem CID 131060245) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile
PubChem CID131060245
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H18N2O2/c1-7(2)8(3-11)4-12-5-9(13)10(14)6-12/h7-10,13-14H,4-6H2,1-2H3/t8?,9-,10+
InChIKeyNFOWOFDNGKRTDJ-PBINXNQUSA-N
XLogP-0.18
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile (CID 131060245) is 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile is CC(C)C(C#N)CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile?
The InChIKey is NFOWOFDNGKRTDJ-PBINXNQUSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-7(2)8(3-11)4-12-5-9(13)10(14)6-12/h7-10,13-14H,4-6H2,1-2H3/t8?,9-,10+.
What are the key properties of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile?
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile has a molecular weight of 198.27 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 131060245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).