methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride

C16H16Br2ClNO3 — CID 56831327

IUPACmethyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc3cc(Br)ccc3c2Br)CN1.Cl
InChIInChI=1S/C16H15Br2NO3.ClH/c1-21-16(20)13-7-11(8-19-13)22-14-5-2-9-6-10(17)3-4-12(9)15(14)18;/h2-6,11,13,19H,7-8H2,1H3;1H/t11-,13-;/m0./s1
InChIKeyHXRYZFNJMKUHAQ-JZKFLRDJSA-N
MW465.57 g/mol
LogP4.07
Rot. Bonds3

About methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 56831327) has the molecular formula C16H16Br2ClNO3 and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID56831327
Molecular FormulaC16H16Br2ClNO3
Molecular Weight465.57 g/mol
Exact Mass462.92
IUPAC Namemethyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc3cc(Br)ccc3c2Br)CN1.Cl
InChIInChI=1S/C16H15Br2NO3.ClH/c1-21-16(20)13-7-11(8-19-13)22-14-5-2-9-6-10(17)3-4-12(9)15(14)18;/h2-6,11,13,19H,7-8H2,1H3;1H/t11-,13-;/m0./s1
InChIKeyHXRYZFNJMKUHAQ-JZKFLRDJSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride (CID 56831327) is methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccc3cc(Br)ccc3c2Br)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is HXRYZFNJMKUHAQ-JZKFLRDJSA-N. The full InChI is InChI=1S/C16H15Br2NO3.ClH/c1-21-16(20)13-7-11(8-19-13)22-14-5-2-9-6-10(17)3-4-12(9)15(14)18;/h2-6,11,13,19H,7-8H2,1H3;1H/t11-,13-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 465.57 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 56831327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).