methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride

C16H17BrClNO3 — CID 87508077

IUPACmethyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2Br)C[NH2+]1.[Cl-]
InChIInChI=1S/C16H16BrNO3.ClH/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;1H/t12-,14+;/m1./s1
InChIKeyBPTODNCARGXMNP-OJMBIDBESA-N
MW386.67 g/mol
LogP-1.14
Rot. Bonds3

About methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride

methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride (PubChem CID 87508077) has the molecular formula C16H17BrClNO3 and a molecular weight of 386.67 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
PubChem CID87508077
Molecular FormulaC16H17BrClNO3
Molecular Weight386.67 g/mol
Exact Mass385.01
IUPAC Namemethyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2Br)C[NH2+]1.[Cl-]
InChIInChI=1S/C16H16BrNO3.ClH/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;1H/t12-,14+;/m1./s1
InChIKeyBPTODNCARGXMNP-OJMBIDBESA-N
XLogP-1.14
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The IUPAC name of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride (CID 87508077) is methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride.
What is the SMILES notation for methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The canonical SMILES for methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride is COC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2Br)C[NH2+]1.[Cl-].
What is the InChIKey of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The InChIKey is BPTODNCARGXMNP-OJMBIDBESA-N. The full InChI is InChI=1S/C16H16BrNO3.ClH/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;1H/t12-,14+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride has a molecular weight of 386.67 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 87508077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).