ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate

C20H23FN2O4 — CID 124573025

IUPACethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1noc2c1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4/c1-2-26-18(24)12-16(13-8-10-14(21)11-9-13)22-20(25)19-15-6-4-3-5-7-17(15)27-23-19/h8-11,16H,2-7,12H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyYVXBFENPJUPPTK-MRXNPFEDSA-N
MW374.41 g/mol
LogP3.51
Rot. Bonds6

About ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate

ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate (PubChem CID 124573025) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate
PubChem CID124573025
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Nameethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1noc2c1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4/c1-2-26-18(24)12-16(13-8-10-14(21)11-9-13)22-20(25)19-15-6-4-3-5-7-17(15)27-23-19/h8-11,16H,2-7,12H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyYVXBFENPJUPPTK-MRXNPFEDSA-N
XLogP3.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate
CID 24947457
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
ethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 120626395
2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120533488
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345
ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 124514185
ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
CID 119307170

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate?
The IUPAC name of ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate (CID 124573025) is ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate?
The canonical SMILES for ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate is CCOC(=O)C[C@@H](NC(=O)c1noc2c1CCCCC2)c1ccc(F)cc1.
What is the InChIKey of ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate?
The InChIKey is YVXBFENPJUPPTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-2-26-18(24)12-16(13-8-10-14(21)11-9-13)22-20(25)19-15-6-4-3-5-7-17(15)27-23-19/h8-11,16H,2-7,12H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate?
ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate has a molecular weight of 374.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate is sourced from PubChem (CID 124573025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).