propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

C8H15NO4 — CID 79410861

IUPACpropan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO4/c1-5(2)13-8(12)9-3-6(10)7(11)4-9/h5-7,10-11H,3-4H2,1-2H3/t6-,7+
InChIKeySBBLWCSCTWCBTN-KNVOCYPGSA-N
MW189.21 g/mol
LogP-0.43
Rot. Bonds1

About propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 79410861) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID79410861
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namepropan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO4/c1-5(2)13-8(12)9-3-6(10)7(11)4-9/h5-7,10-11H,3-4H2,1-2H3/t6-,7+
InChIKeySBBLWCSCTWCBTN-KNVOCYPGSA-N
XLogP-0.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate (CID 79410861) is propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)OC(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is SBBLWCSCTWCBTN-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)13-8(12)9-3-6(10)7(11)4-9/h5-7,10-11H,3-4H2,1-2H3/t6-,7+.
What are the key properties of propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 189.21 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 79410861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).