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

C20H25N2O4- — CID 18557519

IUPAC(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])CC1
InChIInChI=1S/C20H26N2O4/c1-26-16-5-3-2-4-15(16)21-8-10-22(11-9-21)19(23)17-13-6-7-14(12-13)18(17)20(24)25/h2-5,13-14,17-18H,6-12H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18+/m1/s1
InChIKeyQIYVYWSWJQJMFH-KNCCTNLNSA-M
MW357.43 g/mol
LogP0.76
Rot. Bonds4

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

(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18557519) has the molecular formula C20H25N2O4- and a molecular weight of 357.43 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18557519
Molecular FormulaC20H25N2O4-
Molecular Weight357.43 g/mol
Exact Mass357.18
IUPAC Name(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])CC1
InChIInChI=1S/C20H26N2O4/c1-26-16-5-3-2-4-15(16)21-8-10-22(11-9-21)19(23)17-13-6-7-14(12-13)18(17)20(24)25/h2-5,13-14,17-18H,6-12H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18+/m1/s1
InChIKeyQIYVYWSWJQJMFH-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

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

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Related Compounds

(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557523
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18390497
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888900
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398785
[(1R)-2,2-dichlorocyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41024311
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 125118026
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 56922329
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18557519) is (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate is COc1ccccc1N1CCN(C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])CC1.
What is the InChIKey of (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QIYVYWSWJQJMFH-KNCCTNLNSA-M. The full InChI is InChI=1S/C20H26N2O4/c1-26-16-5-3-2-4-15(16)21-8-10-22(11-9-21)19(23)17-13-6-7-14(12-13)18(17)20(24)25/h2-5,13-14,17-18H,6-12H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3S,4R)-3-[4-(2-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-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18557519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).