benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C21H22BrN3O3 — CID 59610733

IUPACbenzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESNc1cc(Br)ccc1NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22BrN3O3/c22-15-6-7-17(16(23)10-15)24-19(26)18-11-21(8-9-21)13-25(18)20(27)28-12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H,24,26)/t18-/m0/s1
InChIKeyRJTVYJYGPPNROT-SFHVURJKSA-N
MW444.33 g/mol
LogP4.16
Rot. Bonds4

About benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 59610733) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID59610733
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Namebenzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESNc1cc(Br)ccc1NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22BrN3O3/c22-15-6-7-17(16(23)10-15)24-19(26)18-11-21(8-9-21)13-25(18)20(27)28-12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H,24,26)/t18-/m0/s1
InChIKeyRJTVYJYGPPNROT-SFHVURJKSA-N
XLogP4.16
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91165893
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 59610733) is benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is Nc1cc(Br)ccc1NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is RJTVYJYGPPNROT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c22-15-6-7-17(16(23)10-15)24-19(26)18-11-21(8-9-21)13-25(18)20(27)28-12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H,24,26)/t18-/m0/s1.
What are the key properties of benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 444.33 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 59610733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).