methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate

C23H28N2O7 — CID 139683926

IUPACmethyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOCOc1cc(OCOC)cc(-c2ccc(C(=O)N3C[C@@H](N)C[C@H]3C(=O)OC)cc2)c1
InChIInChI=1S/C23H28N2O7/c1-28-13-31-19-8-17(9-20(11-19)32-14-29-2)15-4-6-16(7-5-15)22(26)25-12-18(24)10-21(25)23(27)30-3/h4-9,11,18,21H,10,12-14,24H2,1-3H3/t18-,21-/m0/s1
InChIKeyLIJZOPILPSOMQB-RXVVDRJESA-N
MW444.48 g/mol
LogP2.03
Rot. Bonds9

About methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 139683926) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID139683926
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Namemethyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOCOc1cc(OCOC)cc(-c2ccc(C(=O)N3C[C@@H](N)C[C@H]3C(=O)OC)cc2)c1
InChIInChI=1S/C23H28N2O7/c1-28-13-31-19-8-17(9-20(11-19)32-14-29-2)15-4-6-16(7-5-15)22(26)25-12-18(24)10-21(25)23(27)30-3/h4-9,11,18,21H,10,12-14,24H2,1-3H3/t18-,21-/m0/s1
InChIKeyLIJZOPILPSOMQB-RXVVDRJESA-N
XLogP2.03
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate (CID 139683926) is methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate is COCOc1cc(OCOC)cc(-c2ccc(C(=O)N3C[C@@H](N)C[C@H]3C(=O)OC)cc2)c1.
What is the InChIKey of methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is LIJZOPILPSOMQB-RXVVDRJESA-N. The full InChI is InChI=1S/C23H28N2O7/c1-28-13-31-19-8-17(9-20(11-19)32-14-29-2)15-4-6-16(7-5-15)22(26)25-12-18(24)10-21(25)23(27)30-3/h4-9,11,18,21H,10,12-14,24H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).