benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate

C22H30N2O7 — CID 10694128

IUPACbenzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
SMILESCOC(=O)CN1CCN(C(=O)OCc2ccccc2)[C@@H](CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-18(25)11-10-17-20(27)23(14-19(26)29-4)12-13-24(17)21(28)30-15-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3/t17-/m0/s1
InChIKeyNHRMEKGNQUNDQW-KRWDZBQOSA-N
MW434.49 g/mol
LogP2.13
Rot. Bonds7

About benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate

benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate (PubChem CID 10694128) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
PubChem CID10694128
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namebenzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
SMILESCOC(=O)CN1CCN(C(=O)OCc2ccccc2)[C@@H](CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-18(25)11-10-17-20(27)23(14-19(26)29-4)12-13-24(17)21(28)30-15-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3/t17-/m0/s1
InChIKeyNHRMEKGNQUNDQW-KRWDZBQOSA-N
XLogP2.13
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 22013809
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid
CID 131723168
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 101271377
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 15342576
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate (CID 10694128) is benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate is COC(=O)CN1CCN(C(=O)OCc2ccccc2)[C@@H](CCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is NHRMEKGNQUNDQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-22(2,3)31-18(25)11-10-17-20(27)23(14-19(26)29-4)12-13-24(17)21(28)30-15-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate?
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 10694128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).