tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate

C10H17F2NO3 — CID 105498799

IUPACtert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC=O)C(F)F
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-6-7(4-5-14)8(11)12/h5,7-8H,4,6H2,1-3H3,(H,13,15)
InChIKeyGCYVKDNWSMXNCS-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate

tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate (PubChem CID 105498799) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate
PubChem CID105498799
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC=O)C(F)F
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-6-7(4-5-14)8(11)12/h5,7-8H,4,6H2,1-3H3,(H,13,15)
InChIKeyGCYVKDNWSMXNCS-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(2-methyl-3-oxopropyl)carbamate
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tert-butyl N-[(2R)-2-ethyl-3-hydroxypentyl]carbamate
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tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
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tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
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tert-butyl N-[(2R)-2-formyl-3-methylbutyl]carbamate
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tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
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tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
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tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate
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(2S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)butanoic acid
CID 175102179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate (CID 105498799) is tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCC(CC=O)C(F)F.
What is the InChIKey of tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate?
The InChIKey is GCYVKDNWSMXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)13-6-7(4-5-14)8(11)12/h5,7-8H,4,6H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate?
tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate has a molecular weight of 237.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(difluoromethyl)-4-oxobutyl]carbamate is sourced from PubChem (CID 105498799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).