1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C29H36N2O5 — CID 58188998

IUPAC1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)C3(C(=O)O)CCC3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H36N2O5/c1-35-25-13-12-22(19-26(25)36-24-10-5-6-11-24)30-16-17-31(27(32)29(28(33)34)14-7-15-29)23(20-30)18-21-8-3-2-4-9-21/h2-4,8-9,12-13,19,23-24H,5-7,10-11,14-18,20H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyUBDOVHFDLVXYCO-QHCPKHFHSA-N
MW492.62 g/mol
LogP4.53
Rot. Bonds8

About 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 58188998) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID58188998
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)C3(C(=O)O)CCC3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H36N2O5/c1-35-25-13-12-22(19-26(25)36-24-10-5-6-11-24)30-16-17-31(27(32)29(28(33)34)14-7-15-29)23(20-30)18-21-8-3-2-4-9-21/h2-4,8-9,12-13,19,23-24H,5-7,10-11,14-18,20H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyUBDOVHFDLVXYCO-QHCPKHFHSA-N
XLogP4.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.53
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'}

Analyze 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58189052
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
CID 88582948
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 58188998) is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is COc1ccc(N2CCN(C(=O)C3(C(=O)O)CCC3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is UBDOVHFDLVXYCO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-35-25-13-12-22(19-26(25)36-24-10-5-6-11-24)30-16-17-31(27(32)29(28(33)34)14-7-15-29)23(20-30)18-21-8-3-2-4-9-21/h2-4,8-9,12-13,19,23-24H,5-7,10-11,14-18,20H2,1H3,(H,33,34)/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 492.62 g/mol, XLogP of 4.53, 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-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 58188998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).