tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate

C30H44ClN3O5 — CID 163745573

IUPACtert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)[C@@H](NC(=O)C1CC12CCCN2C(=O)OC(C)(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C30H44ClN3O5/c1-19(2)23(32-24(35)22-17-29(22)13-8-15-34(29)26(37)39-27(3,4)5)25(36)33-16-14-30(38,28(6,7)18-33)20-9-11-21(31)12-10-20/h9-12,19,22-23,38H,8,13-18H2,1-7H3,(H,32,35)/t22?,23-,29?,30+/m1/s1
InChIKeyLLOKGHBAPJQLSS-GTCWXZQMSA-N
MW562.15 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate

tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate (PubChem CID 163745573) has the molecular formula C30H44ClN3O5 and a molecular weight of 562.15 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate
PubChem CID163745573
Molecular FormulaC30H44ClN3O5
Molecular Weight562.15 g/mol
Exact Mass561.30
IUPAC Nametert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)[C@@H](NC(=O)C1CC12CCCN2C(=O)OC(C)(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C30H44ClN3O5/c1-19(2)23(32-24(35)22-17-29(22)13-8-15-34(29)26(37)39-27(3,4)5)25(36)33-16-14-30(38,28(6,7)18-33)20-9-11-21(31)12-10-20/h9-12,19,22-23,38H,8,13-18H2,1-7H3,(H,32,35)/t22?,23-,29?,30+/m1/s1
InChIKeyLLOKGHBAPJQLSS-GTCWXZQMSA-N
XLogP4.72
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.15
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate?
The IUPAC name of tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate (CID 163745573) is tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate is CC(C)[C@@H](NC(=O)C1CC12CCCN2C(=O)OC(C)(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate?
The InChIKey is LLOKGHBAPJQLSS-GTCWXZQMSA-N. The full InChI is InChI=1S/C30H44ClN3O5/c1-19(2)23(32-24(35)22-17-29(22)13-8-15-34(29)26(37)39-27(3,4)5)25(36)33-16-14-30(38,28(6,7)18-33)20-9-11-21(31)12-10-20/h9-12,19,22-23,38H,8,13-18H2,1-7H3,(H,32,35)/t22?,23-,29?,30+/m1/s1.
What are the key properties of tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate?
tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate has a molecular weight of 562.15 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-azaspiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 163745573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).