tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C23H36N4O4 — CID 154220323

IUPACtert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(c2ccc3c(n2)CCN(C(=O)OC(C)(C)C)CC3)C1N
InChIInChI=1S/C23H36N4O4/c1-22(2,3)30-20(28)16-10-14-27(19(16)24)18-8-7-15-9-12-26(13-11-17(15)25-18)21(29)31-23(4,5)6/h7-8,16,19H,9-14,24H2,1-6H3/t16-,19?/m1/s1
InChIKeyYNGARJHNKPUSAR-VTBWFHPJSA-N
MW432.57 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 154220323) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID154220323
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(c2ccc3c(n2)CCN(C(=O)OC(C)(C)C)CC3)C1N
InChIInChI=1S/C23H36N4O4/c1-22(2,3)30-20(28)16-10-14-27(19(16)24)18-8-7-15-9-12-26(13-11-17(15)25-18)21(29)31-23(4,5)6/h7-8,16,19H,9-14,24H2,1-6H3/t16-,19?/m1/s1
InChIKeyYNGARJHNKPUSAR-VTBWFHPJSA-N
XLogP2.87
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936
tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006308
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
tert-butyl 4-[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]piperazine-1-carboxylate
CID 91666158
tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006353
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 154220323) is tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCN(c2ccc3c(n2)CCN(C(=O)OC(C)(C)C)CC3)C1N.
What is the InChIKey of tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is YNGARJHNKPUSAR-VTBWFHPJSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-22(2,3)30-20(28)16-10-14-27(19(16)24)18-8-7-15-9-12-26(13-11-17(15)25-18)21(29)31-23(4,5)6/h7-8,16,19H,9-14,24H2,1-6H3/t16-,19?/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 154220323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).