2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid

C21H25N3O5 — CID 175047315

IUPAC2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid
SMILESNC(O)CC1CN(C(=O)OC(c2ccccc2)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C21H25N3O5/c22-18(25)13-17-14-23(11-12-24(17)20(26)27)21(28)29-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,25H,11-14,22H2,(H,26,27)
InChIKeyIVSRAAQDULZUKB-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.24
Rot. Bonds5

About 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid

2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid (PubChem CID 175047315) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid
PubChem CID175047315
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid
SMILESNC(O)CC1CN(C(=O)OC(c2ccccc2)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C21H25N3O5/c22-18(25)13-17-14-23(11-12-24(17)20(26)27)21(28)29-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,25H,11-14,22H2,(H,26,27)
InChIKeyIVSRAAQDULZUKB-UHFFFAOYSA-N
XLogP2.24
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl piperazine-1-carboxylate
CID 69141758
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid
CID 68909428
ethyl 4-[(4-ethoxyphenyl)-phenylmethoxy]piperidine-1-carboxylate
CID 10385289
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119880157
(2S)-4-(2,2-dimethyl-1-phenylpropyl)-2-(2-oxoethyl)piperazine-1-carboxylic acid
CID 87323947
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
4-[(R)-amino(phenyl)methyl]piperidine-1-carboxylic acid
CID 66689619

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid?
The IUPAC name of 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid (CID 175047315) is 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid is NC(O)CC1CN(C(=O)OC(c2ccccc2)c2ccccc2)CCN1C(=O)O.
What is the InChIKey of 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid?
The InChIKey is IVSRAAQDULZUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c22-18(25)13-17-14-23(11-12-24(17)20(26)27)21(28)29-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,25H,11-14,22H2,(H,26,27).
What are the key properties of 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid?
2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175047315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).