benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate

C20H21BrN2O5 — CID 172759704

IUPACbenzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(=O)OCc3ccccc3)C2)c(O)cc1Br
InChIInChI=1S/C20H21BrN2O5/c1-27-19(25)15-9-17(18(24)10-16(15)21)22-14-7-8-23(11-14)20(26)28-12-13-5-3-2-4-6-13/h2-6,9-10,14,22,24H,7-8,11-12H2,1H3
InChIKeyLMZXZWXSRWLMKY-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.76
Rot. Bonds5

About benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate

benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate (PubChem CID 172759704) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate
PubChem CID172759704
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Namebenzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(=O)OCc3ccccc3)C2)c(O)cc1Br
InChIInChI=1S/C20H21BrN2O5/c1-27-19(25)15-9-17(18(24)10-16(15)21)22-14-7-8-23(11-14)20(26)28-12-13-5-3-2-4-6-13/h2-6,9-10,14,22,24H,7-8,11-12H2,1H3
InChIKeyLMZXZWXSRWLMKY-UHFFFAOYSA-N
XLogP3.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate
CID 172696438
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid
CID 69043234
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
CID 146268506
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate (CID 172759704) is benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate is COC(=O)c1cc(NC2CCN(C(=O)OCc3ccccc3)C2)c(O)cc1Br.
What is the InChIKey of benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate?
The InChIKey is LMZXZWXSRWLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-27-19(25)15-9-17(18(24)10-16(15)21)22-14-7-8-23(11-14)20(26)28-12-13-5-3-2-4-6-13/h2-6,9-10,14,22,24H,7-8,11-12H2,1H3.
What are the key properties of benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate?
benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate has a molecular weight of 449.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 172759704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).