tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate

C23H37BN2O4 — CID 169422679

IUPACtert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H37BN2O4/c1-16-9-10-18(24-29-22(5,6)23(7,8)30-24)13-17(16)14-26-12-11-19(15-26)25-20(27)28-21(2,3)4/h9-10,13,19H,11-12,14-15H2,1-8H3,(H,25,27)
InChIKeyWQQIOABRDWGQLF-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 169422679) has the molecular formula C23H37BN2O4 and a molecular weight of 416.37 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
PubChem CID169422679
Molecular FormulaC23H37BN2O4
Molecular Weight416.37 g/mol
Exact Mass416.28
IUPAC Nametert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H37BN2O4/c1-16-9-10-18(24-29-22(5,6)23(7,8)30-24)13-17(16)14-26-12-11-19(15-26)25-20(27)28-21(2,3)4/h9-10,13,19H,11-12,14-15H2,1-8H3,(H,25,27)
InChIKeyWQQIOABRDWGQLF-UHFFFAOYSA-N
XLogP3.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 169422712
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
CID 154651865
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 169422693
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate (CID 169422679) is tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WQQIOABRDWGQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BN2O4/c1-16-9-10-18(24-29-22(5,6)23(7,8)30-24)13-17(16)14-26-12-11-19(15-26)25-20(27)28-21(2,3)4/h9-10,13,19H,11-12,14-15H2,1-8H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 416.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 169422679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).