tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate

C29H31FN4O6 — CID 142726377

IUPACtert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)O[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3NC(=O)Nc3ccccc3F)cc2)cn1
InChIInChI=1S/C29H31FN4O6/c1-29(2,3)40-28(37)34-16-23(33-27(36)32-22-8-6-5-7-21(22)30)24(17-34)39-26(35)19-11-9-18(10-12-19)20-13-14-25(38-4)31-15-20/h5-15,23-24H,16-17H2,1-4H3,(H2,32,33,36)/t23-,24-/m0/s1
InChIKeyKEDHEIYHTGCKRO-ZEQRLZLVSA-N
MW550.59 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate (PubChem CID 142726377) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate
PubChem CID142726377
Molecular FormulaC29H31FN4O6
Molecular Weight550.59 g/mol
Exact Mass550.22
IUPAC Nametert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)O[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3NC(=O)Nc3ccccc3F)cc2)cn1
InChIInChI=1S/C29H31FN4O6/c1-29(2,3)40-28(37)34-16-23(33-27(36)32-22-8-6-5-7-21(22)30)24(17-34)39-26(35)19-11-9-18(10-12-19)20-13-14-25(38-4)31-15-20/h5-15,23-24H,16-17H2,1-4H3,(H2,32,33,36)/t23-,24-/m0/s1
InChIKeyKEDHEIYHTGCKRO-ZEQRLZLVSA-N
XLogP4.86
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate (CID 142726377) is tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate is COc1ccc(-c2ccc(C(=O)O[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3NC(=O)Nc3ccccc3F)cc2)cn1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate?
The InChIKey is KEDHEIYHTGCKRO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-29(2,3)40-28(37)34-16-23(33-27(36)32-22-8-6-5-7-21(22)30)24(17-34)39-26(35)19-11-9-18(10-12-19)20-13-14-25(38-4)31-15-20/h5-15,23-24H,16-17H2,1-4H3,(H2,32,33,36)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 550.59 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142726377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).