tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C21H36F2N4O4 — CID 155595777

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCNCC1)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36F2N4O4/c1-14(26(5)19(30)31-20(2,3)4)17(28)25-16(15-6-8-21(22,23)9-7-15)18(29)27-12-10-24-11-13-27/h14-16,24H,6-13H2,1-5H3,(H,25,28)/t14-,16-/m0/s1
InChIKeyQDKFBEQNKMVPCE-HOCLYGCPSA-N
MW446.54 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595777) has the molecular formula C21H36F2N4O4 and a molecular weight of 446.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID155595777
Molecular FormulaC21H36F2N4O4
Molecular Weight446.54 g/mol
Exact Mass446.27
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCNCC1)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36F2N4O4/c1-14(26(5)19(30)31-20(2,3)4)17(28)25-16(15-6-8-21(22,23)9-7-15)18(29)27-12-10-24-11-13-27/h14-16,24H,6-13H2,1-5H3,(H,25,28)/t14-,16-/m0/s1
InChIKeyQDKFBEQNKMVPCE-HOCLYGCPSA-N
XLogP1.98
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595777) is tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCNCC1)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is QDKFBEQNKMVPCE-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H36F2N4O4/c1-14(26(5)19(30)31-20(2,3)4)17(28)25-16(15-6-8-21(22,23)9-7-15)18(29)27-12-10-24-11-13-27/h14-16,24H,6-13H2,1-5H3,(H,25,28)/t14-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 446.54 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).