tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

C16H29F2N3O3 — CID 163469433

IUPACtert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2CCOC[C@H]2C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29F2N3O3/c1-11-7-19-12(9-21(11)15(22)24-16(2,3)4)8-20-5-6-23-10-13(20)14(17)18/h11-14,19H,5-10H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyBVIPGVJGJRYDMQ-AGIUHOORSA-N
MW349.42 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 163469433) has the molecular formula C16H29F2N3O3 and a molecular weight of 349.42 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID163469433
Molecular FormulaC16H29F2N3O3
Molecular Weight349.42 g/mol
Exact Mass349.22
IUPAC Nametert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2CCOC[C@H]2C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29F2N3O3/c1-11-7-19-12(9-21(11)15(22)24-16(2,3)4)8-20-5-6-23-10-13(20)14(17)18/h11-14,19H,5-10H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyBVIPGVJGJRYDMQ-AGIUHOORSA-N
XLogP1.55
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 163469433) is tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](CN2CCOC[C@H]2C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BVIPGVJGJRYDMQ-AGIUHOORSA-N. The full InChI is InChI=1S/C16H29F2N3O3/c1-11-7-19-12(9-21(11)15(22)24-16(2,3)4)8-20-5-6-23-10-13(20)14(17)18/h11-14,19H,5-10H2,1-4H3/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163469433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).