benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate

C24H37N3O7 — CID 142005002

IUPACbenzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CNCC(=O)OCc1ccccc1
InChIInChI=1S/C14H26N2O4.C10H11NO3/c1-13(2,3)19-11(17)15-7-9-16(10-8-15)12(18)20-14(4,5)6;12-8-11-6-10(13)14-7-9-4-2-1-3-5-9/h7-10H2,1-6H3;1-5,8H,6-7H2,(H,11,12)
InChIKeyYTXCZONBSSNGOH-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.95
Rot. Bonds5

About benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate

benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate (PubChem CID 142005002) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namebenzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
PubChem CID142005002
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Namebenzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CNCC(=O)OCc1ccccc1
InChIInChI=1S/C14H26N2O4.C10H11NO3/c1-13(2,3)19-11(17)15-7-9-16(10-8-15)12(18)20-14(4,5)6;12-8-11-6-10(13)14-7-9-4-2-1-3-5-9/h7-10H2,1-6H3;1-5,8H,6-7H2,(H,11,12)
InChIKeyYTXCZONBSSNGOH-UHFFFAOYSA-N
XLogP2.95
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate?
The IUPAC name of benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate (CID 142005002) is benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate.
What is the SMILES notation for benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate?
The canonical SMILES for benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CNCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate?
The InChIKey is YTXCZONBSSNGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C10H11NO3/c1-13(2,3)19-11(17)15-7-9-16(10-8-15)12(18)20-14(4,5)6;12-8-11-6-10(13)14-7-9-4-2-1-3-5-9/h7-10H2,1-6H3;1-5,8H,6-7H2,(H,11,12).
What are the key properties of benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate?
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate has a molecular weight of 479.57 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 142005002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).