tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate

C10H18F2N2O3 — CID 59383108

IUPACtert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC(F)F
InChIInChI=1S/C10H18F2N2O3/c1-10(2,3)17-9(16)13-5-4-8(15)14-6-7(11)12/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyZXQSQPKADRMQRJ-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.28
Rot. Bonds5

About tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate

tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate (PubChem CID 59383108) has the molecular formula C10H18F2N2O3 and a molecular weight of 252.26 g/mol. Its IUPAC name is tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate
PubChem CID59383108
Molecular FormulaC10H18F2N2O3
Molecular Weight252.26 g/mol
Exact Mass252.13
IUPAC Nametert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC(F)F
InChIInChI=1S/C10H18F2N2O3/c1-10(2,3)17-9(16)13-5-4-8(15)14-6-7(11)12/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyZXQSQPKADRMQRJ-UHFFFAOYSA-N
XLogP1.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, (3-amino-2-methyl-3-oxopropyl)-, 1,1-dimethylethyl ester
CID 23446090
tert-butyl N-{2-[(prop-2-yn-1-yl)carbamoyl]ethyl}carbamate
CID 51211469
N-[3-(Acetylamino)propyl]-carbamic acid 1,1-dimethylethyl ester
CID 57635730
tert-butyl N-(3-amino-2,2-difluoropropyl)carbamate
CID 75481390
tert-butyl N-{3-[(2,2,2-trifluoroethyl)amino]propyl}carbamate
CID 81740155
tert-butyl N-[3-amino-2-(trifluoromethyl)propyl]carbamate
CID 84728230
tert-butyl N-(4-amino-3,3-difluorobutyl)carbamate
CID 87770356
tert-butyl N-(3-amino-2-fluoropropyl)carbamate
CID 105446076
tert-butyl N-(4-amino-1,1-difluorobutan-2-yl)carbamate
CID 105481710
tert-butyl N-{2-[(3-aminopropyl)carbamoyl]ethyl}carbamate
CID 156530853
tert-butyl N-{3-[(3-aminopropyl)carbamoyl]propyl}carbamate
CID 175193604
tert-butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
CID 389614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate (CID 59383108) is tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC(F)F.
What is the InChIKey of tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate?
The InChIKey is ZXQSQPKADRMQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O3/c1-10(2,3)17-9(16)13-5-4-8(15)14-6-7(11)12/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate has a molecular weight of 252.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 59383108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).