benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate

C30H29ClN2O6 — CID 59485696

IUPACbenzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate
SMILESCOc1cccc([C@H]2[C@H](CN3CCC(C(=O)OCc4ccccc4)CC3=O)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H29ClN2O6/c1-37-25-9-5-8-21(16-25)28-26(39-30(36)33(28)24-12-10-23(31)11-13-24)18-32-15-14-22(17-27(32)34)29(35)38-19-20-6-3-2-4-7-20/h2-13,16,22,26,28H,14-15,17-19H2,1H3/t22?,26-,28-/m0/s1
InChIKeyHKSGZXYFHAAIGJ-NZNGGYBSSA-N
MW549.02 g/mol
LogP5.40
Rot. Bonds8

About benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate

benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate (PubChem CID 59485696) has the molecular formula C30H29ClN2O6 and a molecular weight of 549.02 g/mol. Its IUPAC name is benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate
PubChem CID59485696
Molecular FormulaC30H29ClN2O6
Molecular Weight549.02 g/mol
Exact Mass548.17
IUPAC Namebenzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate
SMILESCOc1cccc([C@H]2[C@H](CN3CCC(C(=O)OCc4ccccc4)CC3=O)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H29ClN2O6/c1-37-25-9-5-8-21(16-25)28-26(39-30(36)33(28)24-12-10-23(31)11-13-24)18-32-15-14-22(17-27(32)34)29(35)38-19-20-6-3-2-4-7-20/h2-13,16,22,26,28H,14-15,17-19H2,1H3/t22?,26-,28-/m0/s1
InChIKeyHKSGZXYFHAAIGJ-NZNGGYBSSA-N
XLogP5.40
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 59485677
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59485763
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59485662
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59485952
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;(4S,5S)-3-(4-chlorophenyl)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 158366811
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5-dihydrotriazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 70852496
(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 25310532
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate?
The IUPAC name of benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate (CID 59485696) is benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate?
The canonical SMILES for benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate is COc1cccc([C@H]2[C@H](CN3CCC(C(=O)OCc4ccccc4)CC3=O)OC(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate?
The InChIKey is HKSGZXYFHAAIGJ-NZNGGYBSSA-N. The full InChI is InChI=1S/C30H29ClN2O6/c1-37-25-9-5-8-21(16-25)28-26(39-30(36)33(28)24-12-10-23(31)11-13-24)18-32-15-14-22(17-27(32)34)29(35)38-19-20-6-3-2-4-7-20/h2-13,16,22,26,28H,14-15,17-19H2,1H3/t22?,26-,28-/m0/s1.
What are the key properties of benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate?
benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate has a molecular weight of 549.02 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate is sourced from PubChem (CID 59485696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).