tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde

C20H29FN4O5 — CID 91500548

IUPACtert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
SMILESC=O.CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H27FN4O4.CH2O/c1-19(2,3)28-17(25)22-11-14-12-24(18(26)27-14)13-4-5-16(15(20)10-13)23-8-6-21-7-9-23;1-2/h4-5,10,14,21H,6-9,11-12H2,1-3H3,(H,22,25);1H2/t14-;/m0./s1
InChIKeyXIMXSLJKCFYQOV-UQKRIMTDSA-N
MW424.47 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde

tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde (PubChem CID 91500548) has the molecular formula C20H29FN4O5 and a molecular weight of 424.47 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde.

Molecular Properties

Compound Nametert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
PubChem CID91500548
Molecular FormulaC20H29FN4O5
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Nametert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
SMILESC=O.CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H27FN4O4.CH2O/c1-19(2,3)28-17(25)22-11-14-12-24(18(26)27-14)13-4-5-16(15(20)10-13)23-8-6-21-7-9-23;1-2/h4-5,10,14,21H,6-9,11-12H2,1-3H3,(H,22,25);1H2/t14-;/m0./s1
InChIKeyXIMXSLJKCFYQOV-UQKRIMTDSA-N
XLogP1.90
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid
CID 91384823
tert-butyl N-[2-[[3-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate
CID 174280642
2-amino-N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylpentanamide
CID 10069965
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
tert-butyl N-[[(5S)-3-[4-[4-[(5S)-5-[(dimethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 10053177
N-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde?
The IUPAC name of tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde (CID 91500548) is tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde.
What is the SMILES notation for tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde?
The canonical SMILES for tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde is C=O.CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.
What is the InChIKey of tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde?
The InChIKey is XIMXSLJKCFYQOV-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H27FN4O4.CH2O/c1-19(2,3)28-17(25)22-11-14-12-24(18(26)27-14)13-4-5-16(15(20)10-13)23-8-6-21-7-9-23;1-2/h4-5,10,14,21H,6-9,11-12H2,1-3H3,(H,22,25);1H2/t14-;/m0./s1.
What are the key properties of tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde?
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde has a molecular weight of 424.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde is sourced from PubChem (CID 91500548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).