phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate

C23H27N3O4 — CID 100621105

IUPACphenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate
SMILESCc1ccc(N[C@H]2CCCN(C(=O)Oc3ccccc3)CC2)cc1N1CCOC1=O
InChIInChI=1S/C23H27N3O4/c1-17-9-10-19(16-21(17)26-14-15-29-23(26)28)24-18-6-5-12-25(13-11-18)22(27)30-20-7-3-2-4-8-20/h2-4,7-10,16,18,24H,5-6,11-15H2,1H3/t18-/m0/s1
InChIKeySMMDBNQEIYELJY-SFHVURJKSA-N
MW409.49 g/mol
LogP4.42
Rot. Bonds4

About phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate

phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate (PubChem CID 100621105) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate.

Molecular Properties

Compound Namephenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate
PubChem CID100621105
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namephenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate
SMILESCc1ccc(N[C@H]2CCCN(C(=O)Oc3ccccc3)CC2)cc1N1CCOC1=O
InChIInChI=1S/C23H27N3O4/c1-17-9-10-19(16-21(17)26-14-15-29-23(26)28)24-18-6-5-12-25(13-11-18)22(27)30-20-7-3-2-4-8-20/h2-4,7-10,16,18,24H,5-6,11-15H2,1H3/t18-/m0/s1
InChIKeySMMDBNQEIYELJY-SFHVURJKSA-N
XLogP4.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108560995
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate
CID 119040726
3-anilino-N-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]piperidine-1-carboxamide
CID 126769031
phenyl 4-[(3,5-dihydroxybenzoyl)amino]piperidine-1-carboxylate
CID 108562900
1-[2-methyl-4-[[1-(2-phenylacetyl)piperidin-4-yl]amino]phenyl]pyrrolidin-2-one
CID 166315186
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
phenyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 141023786
3-[3-[(4-methylcycloheptyl)amino]phenyl]-1,3-oxazolidin-2-one
CID 65080065
4-(3-hydroxy-4-methylanilino)piperidine-1-carboxamide
CID 107700221

Frequently Asked Questions

What is the IUPAC name of phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate?
The IUPAC name of phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate (CID 100621105) is phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate.
What is the SMILES notation for phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate?
The canonical SMILES for phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate is Cc1ccc(N[C@H]2CCCN(C(=O)Oc3ccccc3)CC2)cc1N1CCOC1=O.
What is the InChIKey of phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate?
The InChIKey is SMMDBNQEIYELJY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-17-9-10-19(16-21(17)26-14-15-29-23(26)28)24-18-6-5-12-25(13-11-18)22(27)30-20-7-3-2-4-8-20/h2-4,7-10,16,18,24H,5-6,11-15H2,1H3/t18-/m0/s1.
What are the key properties of phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate?
phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4S)-4-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]azepane-1-carboxylate is sourced from PubChem (CID 100621105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).