tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate

C20H28N2O6 — CID 10000588

IUPACtert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate
SMILESCOc1ccc(N2C(=O)OC(=O)[C@H]2[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-12(2)11-15(21-18(24)28-20(3,4)5)16-17(23)27-19(25)22(16)13-7-9-14(26-6)10-8-13/h7-10,12,15-16H,11H2,1-6H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyHJDMEHSZWDAIBQ-JKSUJKDBSA-N
MW392.45 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate (PubChem CID 10000588) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate
PubChem CID10000588
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate
SMILESCOc1ccc(N2C(=O)OC(=O)[C@H]2[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-12(2)11-15(21-18(24)28-20(3,4)5)16-17(23)27-19(25)22(16)13-7-9-14(26-6)10-8-13/h7-10,12,15-16H,11H2,1-6H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyHJDMEHSZWDAIBQ-JKSUJKDBSA-N
XLogP3.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-2-methylpropyl]carbamate
CID 10068224
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
tert-butyl N-[1,3-bis(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 175099449
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
CID 10070458
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57044275
tert-butyl N-[(2S)-4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxetan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 24849148
tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate
CID 10381202
tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 95617125
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate (CID 10000588) is tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate is COc1ccc(N2C(=O)OC(=O)[C@H]2[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate?
The InChIKey is HJDMEHSZWDAIBQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12(2)11-15(21-18(24)28-20(3,4)5)16-17(23)27-19(25)22(16)13-7-9-14(26-6)10-8-13/h7-10,12,15-16H,11H2,1-6H3,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate has a molecular weight of 392.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 10000588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).