ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C20H23FN4O4 — CID 163637440

IUPACethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23FN4O4/c1-2-28-19(26)23-12-16-13-25(20(27)29-16)15-3-4-18(17(21)11-15)24-9-6-14(5-8-22)7-10-24/h3-5,11,16H,2,6-7,9-10,12-13H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyIBKFGSKPWNPHAK-INIZCTEOSA-N
MW402.43 g/mol
LogP2.95
Rot. Bonds5

About ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 163637440) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID163637440
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Nameethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23FN4O4/c1-2-28-19(26)23-12-16-13-25(20(27)29-16)15-3-4-18(17(21)11-15)24-9-6-14(5-8-22)7-10-24/h3-5,11,16H,2,6-7,9-10,12-13H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyIBKFGSKPWNPHAK-INIZCTEOSA-N
XLogP2.95
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 24885626
2-amino-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87781239
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
[1-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methylpropan-2-yl]carbamic acid
CID 69313478
2-[1-[2-fluoro-4-[2-oxo-5-[(prop-2-enylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 69315927
2-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]ethylthiourea
CID 87780523
2-[1-[2-fluoro-4-[(5S)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 24885853
1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea
CID 87779717
2-cyano-N-[[3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312989
N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89259798

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 163637440) is ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CCOC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is IBKFGSKPWNPHAK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-2-28-19(26)23-12-16-13-25(20(27)29-16)15-3-4-18(17(21)11-15)24-9-6-14(5-8-22)7-10-24/h3-5,11,16H,2,6-7,9-10,12-13H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 402.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 163637440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).