tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate

C23H35N3O4 — CID 97064952

IUPACtert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1
InChIInChI=1S/C23H35N3O4/c1-17-15-25(16-18-8-6-5-7-9-18)12-13-26(17)21(27)20-11-10-19(29-20)14-24-22(28)30-23(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3,(H,24,28)/t17-,19-,20+/m1/s1
InChIKeyQFWMOFUHPGYHGQ-RLLQIKCJSA-N
MW417.55 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate

tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate (PubChem CID 97064952) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate
PubChem CID97064952
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1
InChIInChI=1S/C23H35N3O4/c1-17-15-25(16-18-8-6-5-7-9-18)12-13-26(17)21(27)20-11-10-19(29-20)14-24-22(28)30-23(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3,(H,24,28)/t17-,19-,20+/m1/s1
InChIKeyQFWMOFUHPGYHGQ-RLLQIKCJSA-N
XLogP2.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate with MolForge

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Related Compounds

N-(1-phenylpropyl)oxolane-2-carboxamide
CID 6467126
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-2-(tert-butoxycarbonylamino)-5-oxopentanoate
CID 44550606
tert-butyl (3S)-3-({(2S)-1-oxo-1-[(tetrahydrofuran-2-ylmethyl)amino]propan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 17577930
N-benzyl-2-(4-fluorophenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 53384012
N-(1-phenylethyl)tetrahydro-2-furancarboxamide
CID 2931490
1-(4-Methylbenzyl)-4-(tetrahydro-2-furanylcarbonyl)piperazine
CID 2971292
tert-butyl (3S)-3-({2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 17578237
tert-butyl (3S)-3-({(2S)-3-methyl-1-oxo-1-[(tetrahydrofuran-2-ylmethyl)amino]butan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 17580801
(3S)-tert-butyl 3-(((2R)-1-oxo-1-(((tetrahydrofuran-2-yl)methyl)amino)propan-2-yl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 17582632
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 45847116
tert-butyl N-[[(3S)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675704
tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate (CID 97064952) is tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate is C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate?
The InChIKey is QFWMOFUHPGYHGQ-RLLQIKCJSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17-15-25(16-18-8-6-5-7-9-18)12-13-26(17)21(27)20-11-10-19(29-20)14-24-22(28)30-23(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3,(H,24,28)/t17-,19-,20+/m1/s1.
What are the key properties of tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate?
tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,5S)-5-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 97064952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).