methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate

C16H16BrNO3 — CID 59287103

IUPACmethyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2Br)CN1
InChIInChI=1S/C16H16BrNO3/c1-20-16(19)14-8-12(9-18-14)21-15-7-11-5-3-2-4-10(11)6-13(15)17/h2-7,12,14,18H,8-9H2,1H3/t12-,14+/m1/s1
InChIKeySSZPDFPYSSATIG-OCCSQVGLSA-N
MW350.21 g/mol
LogP2.88
Rot. Bonds3

About methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 59287103) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate
PubChem CID59287103
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2Br)CN1
InChIInChI=1S/C16H16BrNO3/c1-20-16(19)14-8-12(9-18-14)21-15-7-11-5-3-2-4-10(11)6-13(15)17/h2-7,12,14,18H,8-9H2,1H3/t12-,14+/m1/s1
InChIKeySSZPDFPYSSATIG-OCCSQVGLSA-N
XLogP2.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate (CID 59287103) is methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2Br)CN1.
What is the InChIKey of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is SSZPDFPYSSATIG-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-16(19)14-8-12(9-18-14)21-15-7-11-5-3-2-4-10(11)6-13(15)17/h2-7,12,14,18H,8-9H2,1H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 350.21 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59287103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).