tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate

C14H21F2N3O3S — CID 104954042

IUPACtert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H21F2N3O3S/c1-13(2,3)22-12(21)19-8-14(15,16)7-18-5-10-4-9(6-23-10)11(17)20/h4,6,18H,5,7-8H2,1-3H3,(H2,17,20)(H,19,21)
InChIKeyDSPYXCDSFOKNFT-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.10
Rot. Bonds7

About tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 104954042) has the molecular formula C14H21F2N3O3S and a molecular weight of 349.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID104954042
Molecular FormulaC14H21F2N3O3S
Molecular Weight349.40 g/mol
Exact Mass349.13
IUPAC Nametert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H21F2N3O3S/c1-13(2,3)22-12(21)19-8-14(15,16)7-18-5-10-4-9(6-23-10)11(17)20/h4,6,18H,5,7-8H2,1-3H3,(H2,17,20)(H,19,21)
InChIKeyDSPYXCDSFOKNFT-UHFFFAOYSA-N
XLogP2.10
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 104954042) is tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(C(N)=O)cs1.
What is the InChIKey of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is DSPYXCDSFOKNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O3S/c1-13(2,3)22-12(21)19-8-14(15,16)7-18-5-10-4-9(6-23-10)11(17)20/h4,6,18H,5,7-8H2,1-3H3,(H2,17,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 349.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 104954042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).