methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate

C26H39BN2O7 — CID 168880501

IUPACmethyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)[C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H39BN2O7/c1-24(2,3)34-23(32)28-20(21(30)29-13-12-18(16-29)22(31)33-8)15-17-10-9-11-19(14-17)27-35-25(4,5)26(6,7)36-27/h9-11,14,18,20H,12-13,15-16H2,1-8H3,(H,28,32)/t18-,20+/m1/s1
InChIKeyXMLDPSRQSHZBSO-QUCCMNQESA-N
MW502.42 g/mol
LogP2.44
Rot. Bonds6

About methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate

methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate (PubChem CID 168880501) has the molecular formula C26H39BN2O7 and a molecular weight of 502.42 g/mol. Its IUPAC name is methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate
PubChem CID168880501
Molecular FormulaC26H39BN2O7
Molecular Weight502.42 g/mol
Exact Mass502.29
IUPAC Namemethyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)[C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H39BN2O7/c1-24(2,3)34-23(32)28-20(21(30)29-13-12-18(16-29)22(31)33-8)15-17-10-9-11-19(14-17)27-35-25(4,5)26(6,7)36-27/h9-11,14,18,20H,12-13,15-16H2,1-8H3,(H,28,32)/t18-,20+/m1/s1
InChIKeyXMLDPSRQSHZBSO-QUCCMNQESA-N
XLogP2.44
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 175966667
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 156678993
methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate
CID 58310481
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate
CID 140511938
tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 66822312
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate (CID 168880501) is methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(C(=O)[C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is XMLDPSRQSHZBSO-QUCCMNQESA-N. The full InChI is InChI=1S/C26H39BN2O7/c1-24(2,3)34-23(32)28-20(21(30)29-13-12-18(16-29)22(31)33-8)15-17-10-9-11-19(14-17)27-35-25(4,5)26(6,7)36-27/h9-11,14,18,20H,12-13,15-16H2,1-8H3,(H,28,32)/t18-,20+/m1/s1.
What are the key properties of methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate?
methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 502.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 168880501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).