tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide

C20H32FN3O5 — CID 176555768

IUPACtert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide
SMILESCC(C)C(C)NC(=O)OC(C)(C)C.O=CNCC(=O)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C10H11FN2O3.C10H21NO2/c11-9-3-8(2-1-7(9)5-14)13-10(16)4-12-6-15;1-7(2)8(3)11-9(12)13-10(4,5)6/h1-3,6,14H,4-5H2,(H,12,15)(H,13,16);7-8H,1-6H3,(H,11,12)
InChIKeyPSMFJCIABXQYFS-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide

tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide (PubChem CID 176555768) has the molecular formula C20H32FN3O5 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide.

Molecular Properties

Compound Nametert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide
PubChem CID176555768
Molecular FormulaC20H32FN3O5
Molecular Weight413.49 g/mol
Exact Mass413.23
IUPAC Nametert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide
SMILESCC(C)C(C)NC(=O)OC(C)(C)C.O=CNCC(=O)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C10H11FN2O3.C10H21NO2/c11-9-3-8(2-1-7(9)5-14)13-10(16)4-12-6-15;1-7(2)8(3)11-9(12)13-10(4,5)6/h1-3,6,14H,4-5H2,(H,12,15)(H,13,16);7-8H,1-6H3,(H,11,12)
InChIKeyPSMFJCIABXQYFS-UHFFFAOYSA-N
XLogP2.56
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide
CID 176555769
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine
CID 163384584
methyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 47129041
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide?
The IUPAC name of tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide (CID 176555768) is tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide.
What is the SMILES notation for tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide?
The canonical SMILES for tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide is CC(C)C(C)NC(=O)OC(C)(C)C.O=CNCC(=O)Nc1ccc(CO)c(F)c1.
What is the InChIKey of tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide?
The InChIKey is PSMFJCIABXQYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3.C10H21NO2/c11-9-3-8(2-1-7(9)5-14)13-10(16)4-12-6-15;1-7(2)8(3)11-9(12)13-10(4,5)6/h1-3,6,14H,4-5H2,(H,12,15)(H,13,16);7-8H,1-6H3,(H,11,12).
What are the key properties of tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide?
tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide has a molecular weight of 413.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide is sourced from PubChem (CID 176555768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).