methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate

C27H37BN2O5 — CID 158646780

IUPACmethyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C27H37BN2O5/c1-18(15-24(31)33-6)25(32)30-14-8-7-9-23(30)22-16-20(17-29-22)19-10-12-21(13-11-19)28-34-26(2,3)27(4,5)35-28/h10-13,17-18,23H,7-9,14-16H2,1-6H3/t18-,23+/m1/s1
InChIKeyWEMURZPMOMBNSP-JPYJTQIMSA-N
MW480.41 g/mol
LogP3.75
Rot. Bonds6

About methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate

methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate (PubChem CID 158646780) has the molecular formula C27H37BN2O5 and a molecular weight of 480.41 g/mol. Its IUPAC name is methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate
PubChem CID158646780
Molecular FormulaC27H37BN2O5
Molecular Weight480.41 g/mol
Exact Mass480.28
IUPAC Namemethyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C27H37BN2O5/c1-18(15-24(31)33-6)25(32)30-14-8-7-9-23(30)22-16-20(17-29-22)19-10-12-21(13-11-19)28-34-26(2,3)27(4,5)35-28/h10-13,17-18,23H,7-9,14-16H2,1-6H3/t18-,23+/m1/s1
InChIKeyWEMURZPMOMBNSP-JPYJTQIMSA-N
XLogP3.75
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate with MolForge

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Related Compounds

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159430410
tert-butyl (1R,3S,5R)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498940
3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one
CID 89010793
tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate
CID 147361269
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butan-2-yl]carbamate
CID 159416869
tert-butyl (2S,4S)-4-methyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157057820
methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 157395311
(2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 158053786
tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158117409
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 158496805
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate
CID 158629156
3-methyl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 158654835

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate?
The IUPAC name of methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate (CID 158646780) is methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate?
The canonical SMILES for methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate is COC(=O)C[C@@H](C)C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate?
The InChIKey is WEMURZPMOMBNSP-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H37BN2O5/c1-18(15-24(31)33-6)25(32)30-14-8-7-9-23(30)22-16-20(17-29-22)19-10-12-21(13-11-19)28-34-26(2,3)27(4,5)35-28/h10-13,17-18,23H,7-9,14-16H2,1-6H3/t18-,23+/m1/s1.
What are the key properties of methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate?
methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate has a molecular weight of 480.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 158646780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).