benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate

C20H26N4O6 — CID 154852513

IUPACbenzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)N2CCN(CC(N)=O)C(=O)C2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H26N4O6/c1-29-15-9-16(19(27)23-8-7-22(11-17(21)25)18(26)12-23)24(10-15)20(28)30-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,21,25)/t15-,16-/m1/s1
InChIKeyCWWBLMGCOWXGJQ-HZPDHXFCSA-N
MW418.45 g/mol
LogP-0.43
Rot. Bonds6

About benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate

benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 154852513) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID154852513
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Namebenzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)N2CCN(CC(N)=O)C(=O)C2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H26N4O6/c1-29-15-9-16(19(27)23-8-7-22(11-17(21)25)18(26)12-23)24(10-15)20(28)30-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,21,25)/t15-,16-/m1/s1
InChIKeyCWWBLMGCOWXGJQ-HZPDHXFCSA-N
XLogP-0.43
TPSA122.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71241700
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid
CID 173032201
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate (CID 154852513) is benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@H](C(=O)N2CCN(CC(N)=O)C(=O)C2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is CWWBLMGCOWXGJQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-29-15-9-16(19(27)23-8-7-22(11-17(21)25)18(26)12-23)24(10-15)20(28)30-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,21,25)/t15-,16-/m1/s1.
What are the key properties of benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate?
benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of -0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 154852513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).