[(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid

C17H26BN3O4 — CID 166585401

IUPAC[(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid
SMILESCc1nc2c(cc1B(O)O)CC[C@@]1(CCN(C(=O)OC(C)(C)C)C1)N2
InChIInChI=1S/C17H26BN3O4/c1-11-13(18(23)24)9-12-5-6-17(20-14(12)19-11)7-8-21(10-17)15(22)25-16(2,3)4/h9,23-24H,5-8,10H2,1-4H3,(H,19,20)/t17-/m0/s1
InChIKeyHAEKPLMWBVITHW-KRWDZBQOSA-N
MW347.22 g/mol
LogP0.81
Rot. Bonds1

About [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid

[(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid (PubChem CID 166585401) has the molecular formula C17H26BN3O4 and a molecular weight of 347.22 g/mol. Its IUPAC name is [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid.

Molecular Properties

Compound Name[(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid
PubChem CID166585401
Molecular FormulaC17H26BN3O4
Molecular Weight347.22 g/mol
Exact Mass347.20
IUPAC Name[(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid
SMILESCc1nc2c(cc1B(O)O)CC[C@@]1(CCN(C(=O)OC(C)(C)C)C1)N2
InChIInChI=1S/C17H26BN3O4/c1-11-13(18(23)24)9-12-5-6-17(20-14(12)19-11)7-8-21(10-17)15(22)25-16(2,3)4/h9,23-24H,5-8,10H2,1-4H3,(H,19,20)/t17-/m0/s1
InChIKeyHAEKPLMWBVITHW-KRWDZBQOSA-N
XLogP0.81
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 56973607
tert-butyl 2,6-diazaspiro[4.6]undecane-2-carboxylate
CID 82623314
(2R)-2-(4-hydroxyphenyl)-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166884232
tert-butyl (5S)-3-oxo-1,2,7-triazaspiro[4.4]nonane-7-carboxylate
CID 124710760
tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 146405717
tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166713384
tert-butyl (5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
CID 177216424
tert-butyl 1,9-diazaspiro[4.5]decane-9-carboxylate
CID 42614152
(2R)-1-[(2S)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
CID 166585422
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-(1,3-thiazol-2-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585411
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424

Frequently Asked Questions

What is the IUPAC name of [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid?
The IUPAC name of [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid (CID 166585401) is [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid.
What is the SMILES notation for [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid?
The canonical SMILES for [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid is Cc1nc2c(cc1B(O)O)CC[C@@]1(CCN(C(=O)OC(C)(C)C)C1)N2.
What is the InChIKey of [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid?
The InChIKey is HAEKPLMWBVITHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26BN3O4/c1-11-13(18(23)24)9-12-5-6-17(20-14(12)19-11)7-8-21(10-17)15(22)25-16(2,3)4/h9,23-24H,5-8,10H2,1-4H3,(H,19,20)/t17-/m0/s1.
What are the key properties of [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid?
[(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid has a molecular weight of 347.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6,8-dihydro-5H-1,8-naphthyridine-7,3'-pyrrolidine]-3-yl]boronic acid is sourced from PubChem (CID 166585401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).