tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate

C19H30N2O3 — CID 176819673

IUPACtert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC[C@H]1C(CO)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-5-16-17(14-22)20(13-15-9-7-6-8-10-15)11-12-21(16)18(23)24-19(2,3)4/h6-10,16-17,22H,5,11-14H2,1-4H3/t16-,17?/m0/s1
InChIKeyBFNVMRYMQVMPLR-BHWOMJMDSA-N
MW334.46 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 176819673) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID176819673
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC[C@H]1C(CO)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-5-16-17(14-22)20(13-15-9-7-6-8-10-15)11-12-21(16)18(23)24-19(2,3)4/h6-10,16-17,22H,5,11-14H2,1-4H3/t16-,17?/m0/s1
InChIKeyBFNVMRYMQVMPLR-BHWOMJMDSA-N
XLogP2.88
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175596154
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
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CID 86724020
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
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tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate (CID 176819673) is tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate is CC[C@H]1C(CO)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is BFNVMRYMQVMPLR-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-5-16-17(14-22)20(13-15-9-7-6-8-10-15)11-12-21(16)18(23)24-19(2,3)4/h6-10,16-17,22H,5,11-14H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 176819673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).