tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate

C26H41N3O4 — CID 154069304

IUPACtert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate
SMILESC[C@@H](CC=Cc1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N3O4/c1-19(28(8)24(31)33-26(5,6)7)10-9-11-20-14-22(17-27-16-20)32-21-12-13-29(18-21)23(30)15-25(2,3)4/h9,11,14,16-17,19,21H,10,12-13,15,18H2,1-8H3/t19-,21+/m0/s1
InChIKeyBHVHANRBNDVTPP-PZJWPPBQSA-N
MW459.63 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 154069304) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate
PubChem CID154069304
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate
SMILESC[C@@H](CC=Cc1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N3O4/c1-19(28(8)24(31)33-26(5,6)7)10-9-11-20-14-22(17-27-16-20)32-21-12-13-29(18-21)23(30)15-25(2,3)4/h9,11,14,16-17,19,21H,10,12-13,15,18H2,1-8H3/t19-,21+/m0/s1
InChIKeyBHVHANRBNDVTPP-PZJWPPBQSA-N
XLogP5.16
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 154069341
[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 162235472
1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 118037650
(4-fluorophenyl)-[(3R)-3-[[5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 118037755
tert-butyl N-methyl-N-[(E)-5-pyridin-3-ylpent-4-en-2-yl]carbamate
CID 22144483
tert-butyl N-methyl-N-(5-pyridin-3-ylpent-4-en-2-yl)carbamate
CID 54198020
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
CID 90882027
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate
CID 70125787
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
3,3-dimethyl-1-(3-pyrimidin-4-yloxypyrrolidin-1-yl)butan-1-one
CID 122160875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate (CID 154069304) is tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate is C[C@@H](CC=Cc1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is BHVHANRBNDVTPP-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-19(28(8)24(31)33-26(5,6)7)10-9-11-20-14-22(17-27-16-20)32-21-12-13-29(18-21)23(30)15-25(2,3)4/h9,11,14,16-17,19,21H,10,12-13,15,18H2,1-8H3/t19-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 459.63 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 154069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).