benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate

C22H26N4O5 — CID 140869930

IUPACbenzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate
SMILESO=CNNC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1COCc1ccccc1
InChIInChI=1S/C22H26N4O5/c27-17-23-24-21(28)26-12-11-25(22(29)31-15-19-9-5-2-6-10-19)13-20(26)16-30-14-18-7-3-1-4-8-18/h1-10,17,20H,11-16H2,(H,23,27)(H,24,28)/t20-/m0/s1
InChIKeyRHVAKYFOIWSBON-FQEVSTJZSA-N
MW426.47 g/mol
LogP1.90
Rot. Bonds8

About benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate

benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate (PubChem CID 140869930) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate
PubChem CID140869930
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namebenzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate
SMILESO=CNNC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1COCc1ccccc1
InChIInChI=1S/C22H26N4O5/c27-17-23-24-21(28)26-12-11-25(22(29)31-15-19-9-5-2-6-10-19)13-20(26)16-30-14-18-7-3-1-4-8-18/h1-10,17,20H,11-16H2,(H,23,27)(H,24,28)/t20-/m0/s1
InChIKeyRHVAKYFOIWSBON-FQEVSTJZSA-N
XLogP1.90
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate
CID 143311608
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
benzyl aziridine-1-carboxylate;silane
CID 158496499
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate (CID 140869930) is benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate is O=CNNC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1COCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate?
The InChIKey is RHVAKYFOIWSBON-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O5/c27-17-23-24-21(28)26-12-11-25(22(29)31-15-19-9-5-2-6-10-19)13-20(26)16-30-14-18-7-3-1-4-8-18/h1-10,17,20H,11-16H2,(H,23,27)(H,24,28)/t20-/m0/s1.
What are the key properties of benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate?
benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).