1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride

C18H21ClN2O5 — CID 76854090

IUPAC1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1Cc1ccco1
InChIInChI=1S/C18H20N2O5.ClH/c21-17(22)16-12-20(9-8-19(16)11-15-7-4-10-24-15)18(23)25-13-14-5-2-1-3-6-14;/h1-7,10,16H,8-9,11-13H2,(H,21,22);1H
InChIKeyOOZMGGZBHFFVML-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.61
Rot. Bonds5

About 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride

1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride (PubChem CID 76854090) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
PubChem CID76854090
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1Cc1ccco1
InChIInChI=1S/C18H20N2O5.ClH/c21-17(22)16-12-20(9-8-19(16)11-15-7-4-10-24-15)18(23)25-13-14-5-2-1-3-6-14;/h1-7,10,16H,8-9,11-13H2,(H,21,22);1H
InChIKeyOOZMGGZBHFFVML-UHFFFAOYSA-N
XLogP2.61
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 51440981
benzyl aziridine-1-carboxylate;silane
CID 158496499
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride (CID 76854090) is 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride?
The InChIKey is OOZMGGZBHFFVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5.ClH/c21-17(22)16-12-20(9-8-19(16)11-15-7-4-10-24-15)18(23)25-13-14-5-2-1-3-6-14;/h1-7,10,16H,8-9,11-13H2,(H,21,22);1H.
What are the key properties of 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride?
1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride has a molecular weight of 380.83 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 76854090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).