1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C27H34N2O5 — CID 58189052

IUPAC1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)C3(C(=O)O)CCC3)[C@@H](Cc3ccccc3)C2)cc1OC(C)C
InChIInChI=1S/C27H34N2O5/c1-19(2)34-24-17-21(10-11-23(24)33-3)28-14-15-29(25(30)27(26(31)32)12-7-13-27)22(18-28)16-20-8-5-4-6-9-20/h4-6,8-11,17,19,22H,7,12-16,18H2,1-3H3,(H,31,32)/t22-/m0/s1
InChIKeyWDEMACXQEPLEEM-QFIPXVFZSA-N
MW466.58 g/mol
LogP4.00
Rot. Bonds8

About 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 58189052) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID58189052
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)C3(C(=O)O)CCC3)[C@@H](Cc3ccccc3)C2)cc1OC(C)C
InChIInChI=1S/C27H34N2O5/c1-19(2)34-24-17-21(10-11-23(24)33-3)28-14-15-29(25(30)27(26(31)32)12-7-13-27)22(18-28)16-20-8-5-4-6-9-20/h4-6,8-11,17,19,22H,7,12-16,18H2,1-3H3,(H,31,32)/t22-/m0/s1
InChIKeyWDEMACXQEPLEEM-QFIPXVFZSA-N
XLogP4.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 58189052) is 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is COc1ccc(N2CCN(C(=O)C3(C(=O)O)CCC3)[C@@H](Cc3ccccc3)C2)cc1OC(C)C.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is WDEMACXQEPLEEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-19(2)34-24-17-21(10-11-23(24)33-3)28-14-15-29(25(30)27(26(31)32)12-7-13-27)22(18-28)16-20-8-5-4-6-9-20/h4-6,8-11,17,19,22H,7,12-16,18H2,1-3H3,(H,31,32)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 466.58 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 58189052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).