cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid

C21H28N2O5 — CID 154906785

IUPACcis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCN(C3Cc4ccccc4C3)CC2)C1.O=CO
InChIInChI=1S/C20H26N2O3.CH2O2/c23-19(16-5-6-17(11-16)20(24)25)22-9-7-21(8-10-22)18-12-14-3-1-2-4-15(14)13-18;2-1-3/h1-4,16-18H,5-13H2,(H,24,25);1H,(H,2,3)/t16-,17+;/m0./s1
InChIKeyNAVYHVJAVPIEEL-MCJVGQIASA-N
MW388.46 g/mol
LogP1.50
Rot. Bonds3

About cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid

cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid (PubChem CID 154906785) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid
PubChem CID154906785
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namecis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCN(C3Cc4ccccc4C3)CC2)C1.O=CO
InChIInChI=1S/C20H26N2O3.CH2O2/c23-19(16-5-6-17(11-16)20(24)25)22-9-7-21(8-10-22)18-12-14-3-1-2-4-15(14)13-18;2-1-3/h1-4,16-18H,5-13H2,(H,24,25);1H,(H,2,3)/t16-,17+;/m0./s1
InChIKeyNAVYHVJAVPIEEL-MCJVGQIASA-N
XLogP1.50
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid?
The IUPAC name of cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid (CID 154906785) is cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid is O=C(O)[C@@H]1CC[C@H](C(=O)N2CCN(C3Cc4ccccc4C3)CC2)C1.O=CO.
What is the InChIKey of cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid?
The InChIKey is NAVYHVJAVPIEEL-MCJVGQIASA-N. The full InChI is InChI=1S/C20H26N2O3.CH2O2/c23-19(16-5-6-17(11-16)20(24)25)22-9-7-21(8-10-22)18-12-14-3-1-2-4-15(14)13-18;2-1-3/h1-4,16-18H,5-13H2,(H,24,25);1H,(H,2,3)/t16-,17+;/m0./s1.
What are the key properties of cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid?
cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid has a molecular weight of 388.46 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid;formic acid is sourced from PubChem (CID 154906785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).