tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate

C25H33BrN4O4 — CID 126654194

IUPACtert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(Br)cnc2N)ccc1C
InChIInChI=1S/C25H33BrN4O4/c1-6-17-9-16(8-7-15(17)2)14-33-21-13-30(24(32)34-25(3,4)5)12-20(21)29-23(31)19-10-18(26)11-28-22(19)27/h7-11,20-21H,6,12-14H2,1-5H3,(H2,27,28)(H,29,31)/t20-,21-/m0/s1
InChIKeyRKLAVYJOUIQBFQ-SFTDATJTSA-N
MW533.47 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 126654194) has the molecular formula C25H33BrN4O4 and a molecular weight of 533.47 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID126654194
Molecular FormulaC25H33BrN4O4
Molecular Weight533.47 g/mol
Exact Mass532.17
IUPAC Nametert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(Br)cnc2N)ccc1C
InChIInChI=1S/C25H33BrN4O4/c1-6-17-9-16(8-7-15(17)2)14-33-21-13-30(24(32)34-25(3,4)5)12-20(21)29-23(31)19-10-18(26)11-28-22(19)27/h7-11,20-21H,6,12-14H2,1-5H3,(H2,27,28)(H,29,31)/t20-,21-/m0/s1
InChIKeyRKLAVYJOUIQBFQ-SFTDATJTSA-N
XLogP4.23
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate (CID 126654194) is tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate is CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(Br)cnc2N)ccc1C.
What is the InChIKey of tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is RKLAVYJOUIQBFQ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33BrN4O4/c1-6-17-9-16(8-7-15(17)2)14-33-21-13-30(24(32)34-25(3,4)5)12-20(21)29-23(31)19-10-18(26)11-28-22(19)27/h7-11,20-21H,6,12-14H2,1-5H3,(H2,27,28)(H,29,31)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 533.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(2-amino-5-bromopyridine-3-carbonyl)amino]-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126654194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).