acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate

C16H27BrN2O3 — CID 143671508

IUPACacetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate
SMILESC#C.CC.COC(=O)[C@@H]1CCCN1.COC1=CCNC(Br)=C1
InChIInChI=1S/C6H8BrNO.C6H11NO2.C2H6.C2H2/c1-9-5-2-3-8-6(7)4-5;1-9-6(8)5-3-2-4-7-5;2*1-2/h2,4,8H,3H2,1H3;5,7H,2-4H2,1H3;1-2H3;1-2H/t;5-;;/m.0../s1
InChIKeySIHWVXPJCZZJDF-QEJHLSQBSA-N
MW375.31 g/mol
LogP2.54
Rot. Bonds2

About acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate

acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 143671508) has the molecular formula C16H27BrN2O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameacetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID143671508
Molecular FormulaC16H27BrN2O3
Molecular Weight375.31 g/mol
Exact Mass374.12
IUPAC Nameacetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate
SMILESC#C.CC.COC(=O)[C@@H]1CCCN1.COC1=CCNC(Br)=C1
InChIInChI=1S/C6H8BrNO.C6H11NO2.C2H6.C2H2/c1-9-5-2-3-8-6(7)4-5;1-9-6(8)5-3-2-4-7-5;2*1-2/h2,4,8H,3H2,1H3;5,7H,2-4H2,1H3;1-2H3;1-2H/t;5-;;/m.0../s1
InChIKeySIHWVXPJCZZJDF-QEJHLSQBSA-N
XLogP2.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 82867240
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
(2R)-N-(4-bromo-3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 107574285
1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate
CID 143275998
N-(3-bromo-5-chloro-2-methoxyphenyl)piperidine-2-carboxamide
CID 43704356
N-(2-chloro-4,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 43233979
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
methyl 1,4-diazepane-2-carboxylate
CID 45358161
(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64867881
(2-carbamoylhydrazinyl) (2S)-pyrrolidine-2-carboxylate
CID 57173550

Frequently Asked Questions

What is the IUPAC name of acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate (CID 143671508) is acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate is C#C.CC.COC(=O)[C@@H]1CCCN1.COC1=CCNC(Br)=C1.
What is the InChIKey of acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is SIHWVXPJCZZJDF-QEJHLSQBSA-N. The full InChI is InChI=1S/C6H8BrNO.C6H11NO2.C2H6.C2H2/c1-9-5-2-3-8-6(7)4-5;1-9-6(8)5-3-2-4-7-5;2*1-2/h2,4,8H,3H2,1H3;5,7H,2-4H2,1H3;1-2H3;1-2H/t;5-;;/m.0../s1.
What are the key properties of acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-bromo-4-methoxy-1,2-dihydropyridine;ethane;methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 143671508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).