tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

C29H42N4O3 — CID 92692459

IUPACtert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2CCN(C(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C29H42N4O3/c1-20-8-10-21(11-9-20)23-14-17-32(19-23)26(34)24-18-30-33(28(2,3)4)25(24)22-12-15-31(16-13-22)27(35)36-29(5,6)7/h8-11,18,22-23H,12-17,19H2,1-7H3/t23-/m1/s1
InChIKeyAIFQFSUNXPCFNW-HSZRJFAPSA-N
MW494.68 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 92692459) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID92692459
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Nametert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2CCN(C(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C29H42N4O3/c1-20-8-10-21(11-9-20)23-14-17-32(19-23)26(34)24-18-30-33(28(2,3)4)25(24)22-12-15-31(16-13-22)27(35)36-29(5,6)7/h8-11,18,22-23H,12-17,19H2,1-7H3/t23-/m1/s1
InChIKeyAIFQFSUNXPCFNW-HSZRJFAPSA-N
XLogP5.69
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281589
tert-butyl 4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280957
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280574
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 67975670
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-(morpholine-4-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281499
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 92692459) is tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc([C@@H]2CCN(C(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.
What is the InChIKey of tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is AIFQFSUNXPCFNW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-20-8-10-21(11-9-20)23-14-17-32(19-23)26(34)24-18-30-33(28(2,3)4)25(24)22-12-15-31(16-13-22)27(35)36-29(5,6)7/h8-11,18,22-23H,12-17,19H2,1-7H3/t23-/m1/s1.
What are the key properties of tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 494.68 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 92692459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).