benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate

C22H34N2O5 — CID 174783276

IUPACbenzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate
SMILESC[C@@H]1NCCN(CCCCC(=O)OC(C)(C)C)C1=O.O=COCc1ccccc1
InChIInChI=1S/C14H26N2O3.C8H8O2/c1-11-13(18)16(10-8-15-11)9-6-5-7-12(17)19-14(2,3)4;9-7-10-6-8-4-2-1-3-5-8/h11,15H,5-10H2,1-4H3;1-5,7H,6H2/t11-;/m0./s1
InChIKeyGNVVAGBWCDMFNN-MERQFXBCSA-N
MW406.52 g/mol
LogP2.68
Rot. Bonds8

About benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate

benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate (PubChem CID 174783276) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate.

Molecular Properties

Compound Namebenzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate
PubChem CID174783276
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Namebenzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate
SMILESC[C@@H]1NCCN(CCCCC(=O)OC(C)(C)C)C1=O.O=COCc1ccccc1
InChIInChI=1S/C14H26N2O3.C8H8O2/c1-11-13(18)16(10-8-15-11)9-6-5-7-12(17)19-14(2,3)4;9-7-10-6-8-4-2-1-3-5-8/h11,15H,5-10H2,1-4H3;1-5,7H,6H2/t11-;/m0./s1
InChIKeyGNVVAGBWCDMFNN-MERQFXBCSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
CID 67074494
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate
CID 110283700
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
benzyl 2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]acetate
CID 110282921
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
1-(3-methoxypropyl)-3-methylpiperazin-2-one
CID 63608171
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028
benzyl formate;1-methylpyrrolidine;2-oxopropanal
CID 142105796
tert-butyl (2S)-2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperazin-1-yl]-3-phenylpropanoate
CID 10502137
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788

Frequently Asked Questions

What is the IUPAC name of benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate?
The IUPAC name of benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate (CID 174783276) is benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate.
What is the SMILES notation for benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate?
The canonical SMILES for benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate is C[C@@H]1NCCN(CCCCC(=O)OC(C)(C)C)C1=O.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate?
The InChIKey is GNVVAGBWCDMFNN-MERQFXBCSA-N. The full InChI is InChI=1S/C14H26N2O3.C8H8O2/c1-11-13(18)16(10-8-15-11)9-6-5-7-12(17)19-14(2,3)4;9-7-10-6-8-4-2-1-3-5-8/h11,15H,5-10H2,1-4H3;1-5,7H,6H2/t11-;/m0./s1.
What are the key properties of benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate?
benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate has a molecular weight of 406.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate is sourced from PubChem (CID 174783276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).