tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate

C16H30F2N2O2 — CID 59382844

IUPACtert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate
SMILESCN(C)C[C@H](CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30F2N2O2/c1-15(2,3)22-14(21)19-13(11-20(4)5)10-12-6-8-16(17,18)9-7-12/h12-13H,6-11H2,1-5H3,(H,19,21)/t13-/m0/s1
InChIKeyYWDLUYWNXBDOIW-ZDUSSCGKSA-N
MW320.42 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate (PubChem CID 59382844) has the molecular formula C16H30F2N2O2 and a molecular weight of 320.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate
PubChem CID59382844
Molecular FormulaC16H30F2N2O2
Molecular Weight320.42 g/mol
Exact Mass320.23
IUPAC Nametert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate
SMILESCN(C)C[C@H](CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30F2N2O2/c1-15(2,3)22-14(21)19-13(11-20(4)5)10-12-6-8-16(17,18)9-7-12/h12-13H,6-11H2,1-5H3,(H,19,21)/t13-/m0/s1
InChIKeyYWDLUYWNXBDOIW-ZDUSSCGKSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate (CID 59382844) is tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate is CN(C)C[C@H](CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate?
The InChIKey is YWDLUYWNXBDOIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30F2N2O2/c1-15(2,3)22-14(21)19-13(11-20(4)5)10-12-6-8-16(17,18)9-7-12/h12-13H,6-11H2,1-5H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate has a molecular weight of 320.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 59382844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).