tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate

C27H35N3O6 — CID 10839026

IUPACtert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate
SMILESCOc1ccc(C(NC(=O)C[C@@H]2NCCN(CC(=O)OC(C)(C)C)C2=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H35N3O6/c1-27(2,3)36-24(32)17-30-15-14-28-22(26(30)33)16-23(31)29-25(18-6-10-20(34-4)11-7-18)19-8-12-21(35-5)13-9-19/h6-13,22,25,28H,14-17H2,1-5H3,(H,29,31)/t22-/m0/s1
InChIKeyTXTGRKQLSFSVAF-QFIPXVFZSA-N
MW497.59 g/mol
LogP2.44
Rot. Bonds9

About tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate

tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 10839026) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate
PubChem CID10839026
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Nametert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate
SMILESCOc1ccc(C(NC(=O)C[C@@H]2NCCN(CC(=O)OC(C)(C)C)C2=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H35N3O6/c1-27(2,3)36-24(32)17-30-15-14-28-22(26(30)33)16-23(31)29-25(18-6-10-20(34-4)11-7-18)19-8-12-21(35-5)13-9-19/h6-13,22,25,28H,14-17H2,1-5H3,(H,29,31)/t22-/m0/s1
InChIKeyTXTGRKQLSFSVAF-QFIPXVFZSA-N
XLogP2.44
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxymethyl]-2-oxopiperazin-1-yl]acetate
CID 54293727
tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
CID 54108971
2-(4-benzyl-3-oxopiperazin-2-yl)-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 110283203
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
methyl 2-[(2S)-4-ethyl-3-oxopiperazin-2-yl]acetate
CID 86316765
N-[bis(4-methoxyphenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 55387522
N-[bis(4-methoxyphenyl)methyl]-2-[(2R)-2-methylmorpholin-4-yl]acetamide
CID 30263510
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8709816
2-[4-(cyclopropylmethyl)-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 110282708
N-[(4-methoxyphenyl)-phenylmethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18166415
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 11929207
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8528506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate (CID 10839026) is tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate is COc1ccc(C(NC(=O)C[C@@H]2NCCN(CC(=O)OC(C)(C)C)C2=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is TXTGRKQLSFSVAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-27(2,3)36-24(32)17-30-15-14-28-22(26(30)33)16-23(31)29-25(18-6-10-20(34-4)11-7-18)19-8-12-21(35-5)13-9-19/h6-13,22,25,28H,14-17H2,1-5H3,(H,29,31)/t22-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 497.59 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 10839026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).