tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate

C34H45FN4O2 — CID 70144198

IUPACtert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN([C@@H](C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C34H45FN4O2/c1-6-39-32(21-29(36-39)19-25-11-8-7-9-12-25)26-15-17-37(18-16-26)24(2)30-22-38(33(40)41-34(3,4)5)23-31(30)27-13-10-14-28(35)20-27/h7-14,20-21,24,26,30-31H,6,15-19,22-23H2,1-5H3/t24-,30-,31+/m0/s1
InChIKeyWWRSBOKCBWTXQN-RJSONGRPSA-N
MW560.76 g/mol
LogP6.85
Rot. Bonds7

About tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 70144198) has the molecular formula C34H45FN4O2 and a molecular weight of 560.76 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID70144198
Molecular FormulaC34H45FN4O2
Molecular Weight560.76 g/mol
Exact Mass560.35
IUPAC Nametert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN([C@@H](C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C34H45FN4O2/c1-6-39-32(21-29(36-39)19-25-11-8-7-9-12-25)26-15-17-37(18-16-26)24(2)30-22-38(33(40)41-34(3,4)5)23-31(30)27-13-10-14-28(35)20-27/h7-14,20-21,24,26,30-31H,6,15-19,22-23H2,1-5H3/t24-,30-,31+/m0/s1
InChIKeyWWRSBOKCBWTXQN-RJSONGRPSA-N
XLogP6.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate (CID 70144198) is tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate is CCn1nc(Cc2ccccc2)cc1C1CCN([C@@H](C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is WWRSBOKCBWTXQN-RJSONGRPSA-N. The full InChI is InChI=1S/C34H45FN4O2/c1-6-39-32(21-29(36-39)19-25-11-8-7-9-12-25)26-15-17-37(18-16-26)24(2)30-22-38(33(40)41-34(3,4)5)23-31(30)27-13-10-14-28(35)20-27/h7-14,20-21,24,26,30-31H,6,15-19,22-23H2,1-5H3/t24-,30-,31+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 560.76 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70144198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).