butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate

C21H32N3O8P — CID 87200286

IUPACbutyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(NC(=O)OCc2ccccc2)P(=O)(OC)OC)CC1
InChIInChI=1S/C21H32N3O8P/c1-4-5-15-31-21(27)24-13-11-23(12-14-24)19(25)18(33(28,29-2)30-3)22-20(26)32-16-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,22,26)
InChIKeyLYHPSPBNZMBVQV-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.81
Rot. Bonds10

About butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate

butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate (PubChem CID 87200286) has the molecular formula C21H32N3O8P and a molecular weight of 485.47 g/mol. Its IUPAC name is butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate
PubChem CID87200286
Molecular FormulaC21H32N3O8P
Molecular Weight485.47 g/mol
Exact Mass485.19
IUPAC Namebutyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(NC(=O)OCc2ccccc2)P(=O)(OC)OC)CC1
InChIInChI=1S/C21H32N3O8P/c1-4-5-15-31-21(27)24-13-11-23(12-14-24)19(25)18(33(28,29-2)30-3)22-20(26)32-16-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,22,26)
InChIKeyLYHPSPBNZMBVQV-UHFFFAOYSA-N
XLogP2.81
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356
benzyl N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 102190004
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87120328

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate (CID 87200286) is butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(NC(=O)OCc2ccccc2)P(=O)(OC)OC)CC1.
What is the InChIKey of butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is LYHPSPBNZMBVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O8P/c1-4-5-15-31-21(27)24-13-11-23(12-14-24)19(25)18(33(28,29-2)30-3)22-20(26)32-16-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,22,26).
What are the key properties of butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate?
butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 485.47 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 87200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).