tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate

C30H43N3O6 — CID 166459198

IUPACtert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate
SMILESCC(C)(CCN1CCN(C(=O)OC(C)(C)C)CC1)CC(=O)OCc1ccccc1.NC(=O)Oc1ccccc1
InChIInChI=1S/C23H36N2O4.C7H7NO2/c1-22(2,3)29-21(27)25-15-13-24(14-16-25)12-11-23(4,5)17-20(26)28-18-19-9-7-6-8-10-19;8-7(9)10-6-4-2-1-3-5-6/h6-10H,11-18H2,1-5H3;1-5H,(H2,8,9)
InChIKeyMFNVEOFFDRAQKJ-UHFFFAOYSA-N
MW541.69 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate

tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate (PubChem CID 166459198) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate.

Molecular Properties

Compound Nametert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate
PubChem CID166459198
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Nametert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate
SMILESCC(C)(CCN1CCN(C(=O)OC(C)(C)C)CC1)CC(=O)OCc1ccccc1.NC(=O)Oc1ccccc1
InChIInChI=1S/C23H36N2O4.C7H7NO2/c1-22(2,3)29-21(27)25-15-13-24(14-16-25)12-11-23(4,5)17-20(26)28-18-19-9-7-6-8-10-19;8-7(9)10-6-4-2-1-3-5-6/h6-10H,11-18H2,1-5H3;1-5H,(H2,8,9)
InChIKeyMFNVEOFFDRAQKJ-UHFFFAOYSA-N
XLogP5.23
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
CID 122461734
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate?
The IUPAC name of tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate (CID 166459198) is tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate.
What is the SMILES notation for tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate?
The canonical SMILES for tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate is CC(C)(CCN1CCN(C(=O)OC(C)(C)C)CC1)CC(=O)OCc1ccccc1.NC(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate?
The InChIKey is MFNVEOFFDRAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4.C7H7NO2/c1-22(2,3)29-21(27)25-15-13-24(14-16-25)12-11-23(4,5)17-20(26)28-18-19-9-7-6-8-10-19;8-7(9)10-6-4-2-1-3-5-6/h6-10H,11-18H2,1-5H3;1-5H,(H2,8,9).
What are the key properties of tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate?
tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate has a molecular weight of 541.69 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate is sourced from PubChem (CID 166459198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).