3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride

C31H31ClN2O5 — CID 142764362

IUPAC3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride
SMILESC[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)N3OC(=O)CC3C(=O)CC(=O)Cl)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C31H31ClN2O5/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)33-24-9-4-8-23(16-24)20-12-14-22(15-13-20)31(38)34-27(17-30(37)39-34)28(35)18-29(32)36/h2-3,5-7,10-15,19,23-24,27,33H,4,8-9,16-18H2,1H3/t19-,23+,24+,27?/m1/s1
InChIKeyZANQDWAKCQJVFN-HEFAJQAZSA-N
MW547.05 g/mol
LogP5.61
Rot. Bonds8

About 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride

3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride (PubChem CID 142764362) has the molecular formula C31H31ClN2O5 and a molecular weight of 547.05 g/mol. Its IUPAC name is 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride.

Molecular Properties

Compound Name3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride
PubChem CID142764362
Molecular FormulaC31H31ClN2O5
Molecular Weight547.05 g/mol
Exact Mass546.19
IUPAC Name3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride
SMILESC[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)N3OC(=O)CC3C(=O)CC(=O)Cl)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C31H31ClN2O5/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)33-24-9-4-8-23(16-24)20-12-14-22(15-13-20)31(38)34-27(17-30(37)39-34)28(35)18-29(32)36/h2-3,5-7,10-15,19,23-24,27,33H,4,8-9,16-18H2,1H3/t19-,23+,24+,27?/m1/s1
InChIKeyZANQDWAKCQJVFN-HEFAJQAZSA-N
XLogP5.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 42624000
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256
(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68781347
2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
CID 59617292
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methanol
CID 42624182
3-(4-iodophenyl)-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
CID 68779176
4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide
CID 42623590
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 59617218
oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate
CID 59617317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride?
The IUPAC name of 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride (CID 142764362) is 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride.
What is the SMILES notation for 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride?
The canonical SMILES for 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride is C[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)N3OC(=O)CC3C(=O)CC(=O)Cl)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride?
The InChIKey is ZANQDWAKCQJVFN-HEFAJQAZSA-N. The full InChI is InChI=1S/C31H31ClN2O5/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)33-24-9-4-8-23(16-24)20-12-14-22(15-13-20)31(38)34-27(17-30(37)39-34)28(35)18-29(32)36/h2-3,5-7,10-15,19,23-24,27,33H,4,8-9,16-18H2,1H3/t19-,23+,24+,27?/m1/s1.
What are the key properties of 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride?
3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride has a molecular weight of 547.05 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride is sourced from PubChem (CID 142764362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).