(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate

C20H25N2O4- — CID 18557523

IUPAC(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]3C(=O)[O-])CC2)cc1
InChIInChI=1S/C20H26N2O4/c1-26-16-6-4-15(5-7-16)21-8-10-22(11-9-21)19(23)17-13-2-3-14(12-13)18(17)20(24)25/h4-7,13-14,17-18H,2-3,8-12H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18+/m1/s1
InChIKeyZLMRXHAVINLZGK-KNCCTNLNSA-M
MW357.43 g/mol
LogP0.76
Rot. Bonds4

About (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18557523) has the molecular formula C20H25N2O4- and a molecular weight of 357.43 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18557523
Molecular FormulaC20H25N2O4-
Molecular Weight357.43 g/mol
Exact Mass357.18
IUPAC Name(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]3C(=O)[O-])CC2)cc1
InChIInChI=1S/C20H26N2O4/c1-26-16-6-4-15(5-7-16)21-8-10-22(11-9-21)19(23)17-13-2-3-14(12-13)18(17)20(24)25/h4-7,13-14,17-18H,2-3,8-12H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18+/m1/s1
InChIKeyZLMRXHAVINLZGK-KNCCTNLNSA-M
XLogP0.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557519
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18390497
(1S,2R,3R,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50904265
(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21311418
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18557523) is (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate is COc1ccc(N2CCN(C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]3C(=O)[O-])CC2)cc1.
What is the InChIKey of (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZLMRXHAVINLZGK-KNCCTNLNSA-M. The full InChI is InChI=1S/C20H26N2O4/c1-26-16-6-4-15(5-7-16)21-8-10-22(11-9-21)19(23)17-13-2-3-14(12-13)18(17)20(24)25/h4-7,13-14,17-18H,2-3,8-12H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18557523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).