(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H21ClN2O4 — CID 51706371

IUPAC(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H21ClN2O4/c20-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)18(23)16-14-5-6-15(26-14)17(16)19(24)25/h1-6,14-17H,7-11H2,(H,24,25)/t14-,15+,16+,17+/m1/s1
InChIKeyYUDXADLVTPJLBW-QZWWFDLISA-N
MW376.84 g/mol
LogP1.64
Rot. Bonds4

About (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51706371) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51706371
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H21ClN2O4/c20-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)18(23)16-14-5-6-15(26-14)17(16)19(24)25/h1-6,14-17H,7-11H2,(H,24,25)/t14-,15+,16+,17+/m1/s1
InChIKeyYUDXADLVTPJLBW-QZWWFDLISA-N
XLogP1.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724328
(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547
(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715734
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135485
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764073
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741965
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 35280818
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98149904
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51706371) is (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YUDXADLVTPJLBW-QZWWFDLISA-N. The full InChI is InChI=1S/C19H21ClN2O4/c20-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)18(23)16-14-5-6-15(26-14)17(16)19(24)25/h1-6,14-17H,7-11H2,(H,24,25)/t14-,15+,16+,17+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).