tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C19H29F2N3O2 — CID 134183301

IUPACtert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(N)cc(C(F)F)cc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C19H29F2N3O2/c1-12-10-23(6-7-24(12)18(25)26-19(3,4)5)11-15-8-14(17(20)21)9-16(22)13(15)2/h8-9,12,17H,6-7,10-11,22H2,1-5H3/t12-/m0/s1
InChIKeyCDVUWIOSQNTGHM-LBPRGKRZSA-N
MW369.46 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 134183301) has the molecular formula C19H29F2N3O2 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID134183301
Molecular FormulaC19H29F2N3O2
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Nametert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(N)cc(C(F)F)cc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C19H29F2N3O2/c1-12-10-23(6-7-24(12)18(25)26-19(3,4)5)11-15-8-14(17(20)21)9-16(22)13(15)2/h8-9,12,17H,6-7,10-11,22H2,1-5H3/t12-/m0/s1
InChIKeyCDVUWIOSQNTGHM-LBPRGKRZSA-N
XLogP3.96
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 145440596
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 134183680
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
cyclopentyl 4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 129072138
tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 134183301) is tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1c(N)cc(C(F)F)cc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is CDVUWIOSQNTGHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H29F2N3O2/c1-12-10-23(6-7-24(12)18(25)26-19(3,4)5)11-15-8-14(17(20)21)9-16(22)13(15)2/h8-9,12,17H,6-7,10-11,22H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134183301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).