tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid

C35H46BN3O8 — CID 91321026

IUPACtert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C25H35BN2O4.C10H11NO4/c1-23(2,3)30-22(29)28-14-8-9-21(28)20-15-18(16-27-20)17-10-12-19(13-11-17)26-31-24(4,5)25(6,7)32-26;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h10-13,16,21H,8-9,14-15H2,1-7H3;2-6,8H,1H3,(H,11,14)(H,12,13)/t21-;8-/m01/s1
InChIKeyKRTXQJAQZBWZCQ-YOKGILTMSA-N
MW647.58 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid

tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid (PubChem CID 91321026) has the molecular formula C35H46BN3O8 and a molecular weight of 647.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid
PubChem CID91321026
Molecular FormulaC35H46BN3O8
Molecular Weight647.58 g/mol
Exact Mass647.34
IUPAC Nametert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C25H35BN2O4.C10H11NO4/c1-23(2,3)30-22(29)28-14-8-9-21(28)20-15-18(16-27-20)17-10-12-19(13-11-17)26-31-24(4,5)25(6,7)32-26;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h10-13,16,21H,8-9,14-15H2,1-7H3;2-6,8H,1H3,(H,11,14)(H,12,13)/t21-;8-/m01/s1
InChIKeyKRTXQJAQZBWZCQ-YOKGILTMSA-N
XLogP5.74
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.58
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid with MolForge

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Related Compounds

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 59611388
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 159277476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?
The IUPAC name of tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid (CID 91321026) is tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?
The InChIKey is KRTXQJAQZBWZCQ-YOKGILTMSA-N. The full InChI is InChI=1S/C25H35BN2O4.C10H11NO4/c1-23(2,3)30-22(29)28-14-8-9-21(28)20-15-18(16-27-20)17-10-12-19(13-11-17)26-31-24(4,5)25(6,7)32-26;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h10-13,16,21H,8-9,14-15H2,1-7H3;2-6,8H,1H3,(H,11,14)(H,12,13)/t21-;8-/m01/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?
tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid has a molecular weight of 647.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid is sourced from PubChem (CID 91321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).