ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C27H30ClN3O4 — CID 93156760

IUPACethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccccc3Cl)n2)C1
InChIInChI=1S/C27H30ClN3O4/c1-2-34-27(33)22-12-8-14-31(17-22)26(32)24-19-35-25(29-24)18-30(15-20-9-4-3-5-10-20)16-21-11-6-7-13-23(21)28/h3-7,9-11,13,19,22H,2,8,12,14-18H2,1H3/t22-/m0/s1
InChIKeyGNBNZWVMVGJUAB-QFIPXVFZSA-N
MW496.01 g/mol
LogP4.95
Rot. Bonds9

About ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 93156760) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID93156760
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Nameethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccccc3Cl)n2)C1
InChIInChI=1S/C27H30ClN3O4/c1-2-34-27(33)22-12-8-14-31(17-22)26(32)24-19-35-25(29-24)18-30(15-20-9-4-3-5-10-20)16-21-11-6-7-13-23(21)28/h3-7,9-11,13,19,22H,2,8,12,14-18H2,1H3/t22-/m0/s1
InChIKeyGNBNZWVMVGJUAB-QFIPXVFZSA-N
XLogP4.95
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164
ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156755
ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98439012
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833130
ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42831420
ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98364656
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42834873
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46001222
ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46001149

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 93156760) is ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccccc3Cl)n2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is GNBNZWVMVGJUAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-2-34-27(33)22-12-8-14-31(17-22)26(32)24-19-35-25(29-24)18-30(15-20-9-4-3-5-10-20)16-21-11-6-7-13-23(21)28/h3-7,9-11,13,19,22H,2,8,12,14-18H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93156760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).