tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate

C29H45BN2O6 — CID 163618321

IUPACtert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
SMILESCCN(c1cc(B2OC3(C)C(C)[C@H](C)C3(C)O2)cc(C(=O)OC)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45BN2O6/c1-11-32(22-12-14-31(15-13-22)26(34)36-27(5,6)7)24-17-21(16-23(18(24)2)25(33)35-10)30-37-28(8)19(3)20(4)29(28,9)38-30/h16-17,19-20,22H,11-15H2,1-10H3/t19-,20?,28?,29?/m0/s1
InChIKeyHLXKSYFPEFPRBD-BURXEPDDSA-N
MW528.50 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate

tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate (PubChem CID 163618321) has the molecular formula C29H45BN2O6 and a molecular weight of 528.50 g/mol. Its IUPAC name is tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
PubChem CID163618321
Molecular FormulaC29H45BN2O6
Molecular Weight528.50 g/mol
Exact Mass528.34
IUPAC Nametert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
SMILESCCN(c1cc(B2OC3(C)C(C)[C@H](C)C3(C)O2)cc(C(=O)OC)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45BN2O6/c1-11-32(22-12-14-31(15-13-22)26(34)36-27(5,6)7)24-17-21(16-23(18(24)2)25(33)35-10)30-37-28(8)19(3)20(4)29(28,9)38-30/h16-17,19-20,22H,11-15H2,1-10H3/t19-,20?,28?,29?/m0/s1
InChIKeyHLXKSYFPEFPRBD-BURXEPDDSA-N
XLogP4.55
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
CID 90150901
methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate
CID 90150848
3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid
CID 141368079
tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711364
methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 70874080
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate
CID 123610333
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
CID 162705655
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate (CID 163618321) is tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate is CCN(c1cc(B2OC3(C)C(C)[C@H](C)C3(C)O2)cc(C(=O)OC)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate?
The InChIKey is HLXKSYFPEFPRBD-BURXEPDDSA-N. The full InChI is InChI=1S/C29H45BN2O6/c1-11-32(22-12-14-31(15-13-22)26(34)36-27(5,6)7)24-17-21(16-23(18(24)2)25(33)35-10)30-37-28(8)19(3)20(4)29(28,9)38-30/h16-17,19-20,22H,11-15H2,1-10H3/t19-,20?,28?,29?/m0/s1.
What are the key properties of tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate has a molecular weight of 528.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 163618321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).